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1.
Muscles ; 3(2): 121-132, 2024 Jun.
Article in English | MEDLINE | ID: mdl-38846908

ABSTRACT

Background: (1)Sarcopenia, or low skeletal mass index (SMI), contributes to higher lung cancer mortality. The SMI at third lumbar vertebrae (L3) is the reference standard for body composition analysis. However, there is a need to explore the validity of alternative landmarks in this population. We compared the agreement of sarcopenia identification at the first lumbar (L1) and second lumbar (L2) to L3 in non-Hispanic Black (NHB) and White (NHW) individuals with lung cancer. Methods: (2)This retrospective, cross-sectional study included 214 NHB and NHW adults with lung cancer. CT scans were analyzed to calculate the SMI at L1, L2, and L3. T-tests, chi-square, Pearson's correlation, Cohen's kappa, sensitivity, and specificity analysis were used. Results: (3)Subjects presented with a mean age of 68.4 ± 9.9 years and BMI of 26.3 ± 6.0 kg/m2. Sarcopenia prevalence varied from 19.6% at L1 to 39.7% at L3. Cohen's kappa coefficient was 0.46 for L1 and 0.64 for L2, indicating weak and moderate agreement for the identification of sarcopenia compared to L3. Conclusions: (4)Sarcopenia prevalence varied greatly depending on the vertebral landmark used for assessment. Using L2 or L1 alone resulted in a 16.8% and 23.8% misclassification of sarcopenia in this cohort of individuals with lung cancer.

2.
Cureus ; 15(9): e45644, 2023 Sep.
Article in English | MEDLINE | ID: mdl-37868569

ABSTRACT

Objective To describe the smile characteristics of patients entering the finishing phase of orthodontic treatment. Methods This observational study involved a non-probabilistic sample of 48 patients. Clinical records served as the basis for determining the type of treatment (with or without extractions). Photographs were analyzed to obtain smile variables. Dental casts and panoramic radiographs were evaluated to ascertain the cast-radiograph evaluation (CRE) index. Univariate and bivariate analyses were conducted at a significance level of 0.05. Results The study evaluated 24 men and 24 women, with an average age of 20.10 ± 6.78 years. Fifty percent of the patients did not undergo extractions, and the average CRE index for the sample was 34.83 ± 9.01. Regarding the smile, a medium smile line was prevalent in 66.7% of cases, and a non-consonant smile arc was observed in 58.3%. Significant differences in the smile arc were found between patients with and without extractions (p=0.019). Right and left buccal corridors measured 2.52 mm ± 1.52 and 2.43 mm ± 1.37, respectively. The upper dental midline deviated by 0.80 ± 0.91 mm and had an angulation of 1.65 ± 2.05º. Both variables showed significant differences between Class I and Class II patients (p=0.020; p=0.027). Symmetrical smiles were also observed (1.05 ± 0.17). Conclusions Based on our findings, clinicians should focus on the smile arc in patients who have not undergone extractions and on the midline inclination in Class II patients. These appear to be the most common areas for improvement in patients who are in the finishing phase of treatment. Additionally, considerable variability exists in the smile characteristics of patients still undergoing orthodontic treatment, leaving room for further enhancement of results.

3.
Front Immunol ; 13: 1008674, 2022.
Article in English | MEDLINE | ID: mdl-36544783

ABSTRACT

Background: Lung cancer incidence and mortality rates are higher in Non-Hispanic Black (NHB) compared to Non-Hispanic White (NHW) individuals in the Chicago metropolitan area, which may be related to exposure to chronic stress which may increase inflammation. Specific aim: We investigated disparities in inflammation as measured by neutrophil to lymphocyte ratio (NLR) in individuals with lung cancer by race and by neighborhood concentrated disadvantage index (CDI). Methods: This retrospective, cross-sectional study included 263 NHB and NHW adults with lung cancer. We analyzed NLR as a continuous and categorical variable to determine degree and prevalence of inflammation. We used Mann Whitney U, t-tests, Chi square tests, linear and logistic regression models as appropriate. Results: More than 60% of subjects had inflammation (NLR ≥ 3) at lung cancer diagnosis. The degree of inflammation was significantly lower in NHB (NLR 5.50 +/- 7.45) compared to NHW individuals (NLR 6.53 +/- 6.53; p=0.01) but did not differ by neighborhood CDI. The prevalence of inflammation (NLR ≥ 3) was significantly lower in NHB (55.07%) compared to NHW individuals (71.20%; p<0.01) and in those from the most disadvantaged (54.07%) compared to the least disadvantaged (71.88%; p<0.01) neighborhoods. Conclusion: At lung cancer diagnosis, there is a lower degree and prevalence of inflammation in NHB compared to NHW individuals, and lower prevalence in those residing in the most disadvantaged neighborhoods. Further research is needed to determine mechanisms of inflammation that may be contributing to lung cancer disparities as well as whether NLR is an appropriate biomarker when examining racial differences in inflammation.


Subject(s)
Lung Neoplasms , White , Adult , Humans , Chicago/epidemiology , Cross-Sectional Studies , Retrospective Studies , Black or African American , Inflammation , Lung Neoplasms/epidemiology
4.
Heliyon ; 8(12): e12536, 2022 Dec.
Article in English | MEDLINE | ID: mdl-36619471

ABSTRACT

Rationale and objectives: To validate skeletal muscle and adipose tissues cross sectional area (CSA) and densities between a fully automated neural network (test program) and a semi-automated program requiring human correction (reference program) for lumbar 1 (L1) and lumbar 2 (L2) CT scans in patients with lung cancer. Materials and methods: Agreement between the reference and test programs was measured using Dice-similarity coefficient (DSC) and Bland-Altman plots with limits of agreement within 1.96 standard deviation. Results: A total of 49 L1 and 47 L2 images were analyzed from patients with lung cancer (mean age = 70.51 ± 9.48 years; mean BMI = 27.45 ± 6.06 kg/m2; 71% female, 55% self-identified as Black and 96% as non-Hispanic ethnicity). The DSC indicates excellent overlap (>0.944) or agreement between the two measurement methods for muscle, visceral adipose tissue (VAT) and subcutaneous adipose tissue (SAT) CSA and all tissue densities at L1 and L2. The DSC was lowest for intermuscular adipose tissue (IMAT) CSA at L1 (0.889) and L2 (0.919). Conclusion: The use of a fully automated neural network to analyze body composition at L1 and L2 in patients with lung cancer is valid for measuring skeletal muscle and adipose tissue CSA and densities when compared to a reference program. Further validation in a more diverse sample and in different disease and health states is warranted to increase the generalizability of the test program at L1 and L2.

5.
Acta Odontol Latinoam ; 29(2): 130-136, 2016 Sep.
Article in English | MEDLINE | ID: mdl-27731482

ABSTRACT

The aim of this study was to compare frictional resistance among conventional, passive and active selfligating brackets using Finite Elements Analysis (FEA). Seventynine (79) slide tests were performed by combining an upper first bicuspid conventional bracket, 0.018" stainless steel wires and 0.010" ligature by means of an INSTRON 3345 load system to obtain average maximum static frictional resistance (MSFR). This value was compared to the FR (frictional resistance) obtained by simulation of a slide of the same combination by FEA following conventional bracket modeling by means of Computer Aided Design (CAD). Once the FEA was validated, bracket CADs were designed (upper right first bicuspid conventional, active and passive selfligating bracket) and bracket properties calculated. MSFR was compared among conventional, active and passive selfligating brackets with different alloys and archwire cross sections such as 0.018", 0.019" x 0.025"and 0.020" x 0.020". Passive selfligating brackets had the lowest MSFR, followed by conventional brackets and active selfligating brackets. In conventional brackets, a 0.018" archwire produced a linear pattern of stress with maximum concentration at the center. Conversely, stress in 0.020 x 0.020" and 0.019 x 0.025" archwires was distributed across the width of the slot. The highest normal forces were 1.53 N for the 0.018" archwire, 4.85 N for the 0.020 x 0.020" archwire and 8.18 N for the 0.019 x 0.025" archwire. Passive selfligating brackets presented less frictional resistance than conventional and active selfligating brackets. Regardless of bracket type, greater contact area between the slot and the archwire and the spring clip increased frictional resistance.


El objetivo de este estudio fue comparar la resistencia friccional entre brackets convencionales, de autoligado pasivo y activo por medio del método de elementos finitos (MEF). Se realizaron setenta y nueve (79) deslizamientos combinando brackets convencionales de primer bicúspide superior con arcos de acero de 0,018" y ligadura metálica de 0,010" en una máquina INSTRON 3345, obteniendo el promedio de la resistencia estática máxima (REM). Este valor fue comparado con la resistencia friccional obtenida por simulación de un deslizamiento de la misma combinación por medio de MEF previo diseño asistido por computador (CAD) del bracket convencional. Una vez se validó MEF, se realizaron diseños CAD de los brackets (convencional, autoligado activo y pasivo de primer bicúspide superior derecho) y cálculos de sus propiedades. Se realizó una comparación entre brackets convencionales, brackets de autoligado activo y pasivo con diferentes aleaciones y secciones cruzadas de alambre 0.018", 0.019" x 0.025" y 0.020" x 0.020". Los brackets de autoligado pasivo mostraron la menor REM, seguidos de los brackets convencionales y finalmente los brackets de autoligado activo. En los brackets convencionales, el arco de 0,018" produjo un patrón lineal de stress en el fondo de la ranura, con su máxima concentración en el centro. Por el contrario, los arcos de 0.020" x 0.020" y 0.019 x 0.025" tuvieron una distribución de esfuerzos a través del ancho de la ranura. La mayor fuerza normal en los brackets convencionales fue para el arco 0.019"x 0.025" (8.18N), seguido por el arco 0.020 x 0.020" (4.85N) y finalmente el arco 0.018" (1.53N). Los brackets de autoligado pasivo presentaron menos resistencia friccional que los brackets convencionales y autoligado activo respectivamente. Independiente del tipo de bracket, una mayor área de contacto entre la ranura del bracket y el arco, y el spring clip aumentaron la resistencia friccional.


Subject(s)
Orthodontic Appliance Design , Orthodontic Brackets , Finite Element Analysis , Humans , Orthodontic Friction
6.
Acta Cytol ; 60(3): 211-6, 2016.
Article in English | MEDLINE | ID: mdl-27215608

ABSTRACT

OBJECTIVES: To estimate the frequency of human papillomavirus (HPV) infection and the genotype distribution of HPV among women with a Pap smear showing atypical squamous cells of undetermined significance (ASC-US) attending the Program for the Detection and Control of Cervical Cancer in Bogotá, Colombia. STUDY DESIGN: Cervical samples from 200 women with an ASC-US Pap smear were analyzed for the presence of HPV DNA and genotype distribution using a commercial molecular technique (Linear Array®; Roche Molecular Systems, USA). RESULTS: HPV infection was found in 140 women (70%). High-risk HPV types were present in 46.4% of the samples; 16.4% showed a low-risk HPV type, and 37.1% showed both. Of the positive samples, 42.9% were infected with a single viral genotype, whereas 57.1% exhibited multiple HPV infections. The most common HPV genotypes were HPV 16, 53, and 52 with a prevalence of 26.4, 16.4, and 13.6%, respectively. CONCLUSION: The epidemiological characterization of HPV infections described in this study might guide actions for epidemiological surveillance to strengthen the program in Bogotá and to develop appropriate HPV vaccination programs.


Subject(s)
Cervix Uteri/pathology , Papillomaviridae/genetics , Papillomavirus Infections/diagnosis , Papillomavirus Infections/pathology , Adult , Atypical Squamous Cells of the Cervix/pathology , Atypical Squamous Cells of the Cervix/virology , Cervix Uteri/virology , DNA, Viral/genetics , Female , Genotype , Humans , Middle Aged , Papanicolaou Test/methods , Papillomavirus Infections/virology , Uterine Cervical Neoplasms/diagnostic imaging , Uterine Cervical Neoplasms/pathology , Uterine Cervical Neoplasms/virology , Vaginal Smears/methods , Young Adult
7.
Rev. Fac. Odontol. Univ. Antioq ; 26(2): 271-291, ene.-jun. 2015. ilus, tab
Article in Spanish | LILACS | ID: lil-735123

ABSTRACT

Introducción: el propósito de este estudio fue determinar el comportamiento de algunos factores que influyen en la estética dental en estudiantes de la Facultad de Odontología de la Universidad de Antioquia (F. de O. de la U. de A.), entre 18 y 30 años de edad, de ambos géneros. Métodos: estudio descriptivo-transversal en 203 estudiantes de la F. de O. de la U. de A. Se registraron medidas directas en los seis dientes anteriores maxilares, con un "Pie de rey" digital (Digimatic)® y se tomaron fotografías del tercio inferior de cara. Para el análisis estadístico, se utilizó SPSS 17. Se obtuvieron las medidas descriptivas y, luego de realizar las pruebas de distribución normal, se realizó una prueba t de student para establecer diferencia de medias entre las proporciones ideales de los incisivos laterales. Resultados y conclusiones: en los hombres, la Línea Media Facial (LMF) coincidió con la Línea Dentaria Superior en el 61,4% de los casos, y las dentarias entre sí en el 38,6%. En las mujeres, la LMF coincidió con la Línea Dentaria Superior en el 62,25% y las dentarias, entre sí, en el 31,1%. Ningún individuo presentó las proporciones doradas entre el incisivo central y lateral superior. El rango más prevalente de la Proporción Dentaria Individual (PDI) fue el superior al 80%. La longitud promedio del labio superior para mujeres fue de 21,41 mm y del inferior 47,18 mm; para los hombres, el labio superior fue 22,78 mm y el inferior 52,45 mm. La posición del margen gingival del incisivo lateral superior más frecuente fue la incisal, en ambos sexos.


Introduction: the purpose of this study was to determine the behavior of some factors influencing dental esthetics in male and female students of Universidad de Antioquia School of Dentistry (FOUA for its Spanish initials), aged 18 to 30 years. Methods: this was a descriptivetransversal study on 203 FOUA students. Direct measurements of the six maxillary anterior teeth were recorded with a digital Vernier caliper (Digimatic)® and the lower third of the face was photographed. The statistical analysis was conducted with SPSS 17. Descriptive measurements were obtained and a Student's t test was performed after testing normal distribution, in order to establish mean differences between the ideal proportions of lateral incisors. Results and conclusions: in males, the Facial Midline (FML) coincided with the Upper Teeth Line in 61.4% of the cases and both teeth lines coincided with each other in 38.6%. In females, the FML coincided with the Upper Teeth Line in 62.25% and both teeth lines coincided with each other in 31.1%. None of the subjects had the Golden Proportion between central and lateral upper incisors. The most prevalent Individual Tooth Ratio (ITR) range was the one over 80%. The average length of females' upper lip was 21.41 mm and the bottom lip 47.18 mm; in males, the upper lip measured 22.78 mm in average and the bottom lip 52.45 mm. In both sexes, the most frequent position of the upper lateral incisors' gingival margin was the incisal one.


Subject(s)
Esthetics, Dental , Gingiva , Incisor
8.
Acta Crystallogr C ; 67(Pt 5): o157-60, 2011 May.
Article in English | MEDLINE | ID: mdl-21540540

ABSTRACT

The title compound, C(15)H(16)N(2)O, crystallizes in the space group P2(1)2(1)2(1) with Z' = 1. The seven-membered ring adopts a chair-type conformation with the hydroxy and pyridyl substituents in equatorial sites. Molecules are linked into a three-dimensional framework structure by a combination of O-H···N, C-H···O and C-H···π(arene) hydrogen bonds, but N-H···O and N-H···π(arene) interactions are absent from the structure. Comparisons are made with some related compounds.


Subject(s)
Benzazepines/chemistry , Pyridines/chemistry , Crystallography, X-Ray , Hydrogen Bonding , Molecular Conformation , Molecular Structure
9.
Obesity (Silver Spring) ; 19(5): 994-1003, 2011 May.
Article in English | MEDLINE | ID: mdl-21193852

ABSTRACT

The preschool years offer an opportunity to interrupt the trajectory toward obesity in black children. The Hip-Hop to Health Jr. Obesity Prevention Effectiveness Trial was a group-randomized controlled trial assessing the feasibility and effectiveness of a teacher-delivered weight control intervention for black preschool children. The 618 participating children were enrolled in 18 schools administered by the Chicago Public Schools. Children enrolled in the nine schools randomized to the intervention group received a 14-week weight control intervention delivered by their classroom teachers. Children in the nine control schools received a general health intervention. Height and weight, physical activity, screen time, and diet data were collected at baseline and postintervention. At postintervention, children in the intervention schools engaged in more moderate-to-vigorous physical activity (MVPA) than children in the control schools (difference between adjusted group means = 7.46 min/day, P = 0.02). Also, children in the intervention group had less total screen time (-27.8 min/day, P = 0.05). There were no significant differences in BMI, BMI Z score, or dietary intake. It is feasible to adapt an obesity prevention program to be taught by classroom teachers. The intervention showed positive influences on physical activity and screen time, but not on diet. Measuring diet and physical activity in preschool children remains a challenge, and interventions delivered by classroom teachers require both intensive initial training and ongoing individualized supervision.


Subject(s)
Black or African American , Child Behavior , Diet , Exercise , Health Promotion/organization & administration , Obesity/prevention & control , Schools/organization & administration , Black or African American/statistics & numerical data , Body Mass Index , Chicago/epidemiology , Child , Child Behavior/psychology , Child, Preschool , Feasibility Studies , Female , Health Behavior , Health Education , Humans , Male , Music/psychology , Obesity/epidemiology , Obesity/psychology , Program Evaluation
10.
Acta Crystallogr C ; 66(Pt 11): o540-6, 2010 Nov.
Article in English | MEDLINE | ID: mdl-21051821

ABSTRACT

(2S*,4R*)-2-exo-(1-Naphthyl)-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(20)H(17)NO, (I), crystallizes with Z' = 2 in the space group P2(1); the two independent molecules have the same absolute configuration, although this configuration is indeterminate. The molecules of each type are linked by a combination of C-H...O and C-H...π(arene) hydrogen bonds to form two independent sheets, each containing only one type of molecule. (2SR,4RS)-7-Methyl-2-exo-(1-naphthyl)-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(21)H(19)NO, (II), crystallizes as a true racemate in the space group P2(1)/c, and a combination of C-H...N, C-H...O and C-H...π(arene) hydrogen bonds links the molecules into sheets, each containing equal numbers of the two enantiomorphs. (2S*,4R*)-2-exo-(1-Naphthyl)-7-trifluoromethyl-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(21)H(16)F(3)NO(2), (III), crystallizes as a single enantiomorph, as for (I), but now with Z' = 1 in the space group P2(1)2(1)2(1); again, the absolute configuration is indeterminate. A single C-H...π(arene) hydrogen bond links the molecules of (III) into simple chains. (2S,4R)-8-Chloro-9-methyl-2-exo-(1-naphthyl)-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(21)H(18)ClNO, (IV), crystallizes as a single enantiomorph of well defined configuration, in the space group P2(1)2(1)2(1), where two independent C-H...π(arene) hydrogen bonds link the molecules into a single three-dimensional framework structure.

11.
Acta Crystallogr C ; 66(Pt 4): o233-40, 2010 Apr.
Article in English | MEDLINE | ID: mdl-20354319

ABSTRACT

(2SR,4RS)-2-exo-Phenyl-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(16)H(15)NO, (I), (2SR,4RS)-2-exo-(4-chlorophenyl)-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(16)H(14)ClNO, (II), and (2SR,4RS)-2-exo-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(17)H(17)NO, (III), all crystallize with Z' = 2, in the space groups Cc, P2(1)/n and P2(1)/c, respectively. In each of (II) and (III), the conformations of the two independent molecules are significantly different. The molecules in (I) are linked by C-H...pi(arene) hydrogen bonds to form two independent chains, each containing only one type of molecule. The molecules in (II) are linked into sheets by a combination of C-H...O, C-H...(N,O) and C-H...pi(arene) hydrogen bonds, all of which link pairs of molecules related by inversion, while in (III), the molecules are linked into sheets by a combination of C-H...N, C-H...O and C-H...pi(arene) hydrogen bonds. There are no direction-specific intermolecular interactions of any kind in the structure of (2SR,4RS)-7-bromo-2-exo-phenyl-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(16)H(14)BrNO, (IV), but in the structure of (2SR,4RS)-2-exo-(4-bromophenyl)-7-chloro-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(16)H(13)BrClNO, (V), a combination of one C-H...N hydrogen bond and one C-H...O hydrogen bond links the molecules into sheets of alternating centrosymmetric R(2)(2)(14) and R(6)(6)(22) rings. Comparisons are made with the structures of a number of related compounds.

12.
Rev. colomb. quím. (Bogotá) ; 38(3): 409-423, sep.-dic. 2009. ilus, tab
Article in Spanish | LILACS | ID: lil-636669

ABSTRACT

En este trabajo se reporta el estudio experimental de la alquilación intramolecular de Friedel-Crafts de orto-alilanilinas N-bencilo sustituidas, que explica desde los puntos de vista cinético y termodinâmico la formación de dihidrodibenzo [b,e]azepinas y tetrahidrodibenzo[b, ƒ] azocinas. El seguimiento de los cambios en concentración resultantes del tratamiento en condiciones heterogéneas se llevó a cabo por Cromatografía de Gases-Detector de Ionización en Llama (CG-DILL), mientras que la espectroscopia Ultravioleta-Visible (UV-Vis) y el análisis quimiométrico con el Método Multivariante de Resolución de Curvas-Mínimos Cuadrados Alternados (MMRC-MCA) se usaron para examinar los efectos de las condiciones de reacción en fase homogénea e in situ. Con los resultados obtenidos se puede concluir que la supervisión de parámetros, tales como constantes de velocidad y energías de activación, hizo posible evidenciar los efectos de sustituyen-te, temperatura, velocidad de agitación y concentración, sobre la velocidad y re-gioselectividad de la reacción.


In this work, experimental studies of intramolecular Friedel-Crafts alkylation of N-benzyl sustituted ortho-allylanilines are reported; the results explain the formation of both dihydrodibenz[b,e]azepine and tetrahydrodibenz[b,ƒ]azocine isomers from kinetic and thermodynamic points of view. The concentration changes resulting from treatment under heterogeneous conditions were followed by Gas Chromatography-Flame Ionization Detector (GC-FID), while Ultraviolet-Visible (UV-Vis) spectroscopy with Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) chemometric analysis were used for analysis of the effects of reaction conditions in homogeneous phase and in-situ. With the obtained results could be conclude that the supervision of parameters such as rate constants and activation energies proved the effects of substituent, temperature, agitation speed and concentration on reaction velocity and regioselectivity.


No trabalho reporta-se o estudo experimental da alquilação intramolecular de Friedel-Crafts de orto-alil-anilines N-bencil substituídas o quais explicam desde a cinética e a termodinâmica, a produção de dihidrodibenzo[b,e]azepinas e tetrahidrodibenzo[b,ƒ]azocinas. O procedimento experimental nas condições erogén foi estabelecida mediante GC-FID e a espectroscopia UV-Vis com análise quimiométrico MCR-ALS foi usada para estabelecer as condições da reação na fase homogênea e in situ. Baseados nos resultados obtidos pode-se concluir como variação dos parâmetros constate de velocidade e energia de ativação fize possível evidenciar os efeitos do substituinte, temperatura, velocidade de agitação e concentração, sobra a velocidade e seletividade da reação.

13.
Acta Crystallogr C ; 65(Pt 9): o465-9, 2009 Sep.
Article in English | MEDLINE | ID: mdl-19726863

ABSTRACT

In (2RS,4SR)-7-chloro-2-exo-(2-chloro-6-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(16)H(12)Cl(2)FNO, (I), molecules are linked into chains by a single C-H...pi(arene) hydrogen bond. (2RS,4SR)-2-exo-(2-Chloro-6-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(16)H(13)ClFNO, (II), is isomorphous with compound (I) but not strictly isostructural with it, as the hydrogen-bonded chains in (II) are linked into sheets by an aromatic pi-pi stacking interaction. The molecules of (2RS,4SR)-7-methyl-2-exo-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(18)H(19)NO, (III), are linked into sheets by a combination of C-H...N and C-H...pi(arene) hydrogen bonds. (2S,4R)-2-exo-(2-Chlorophenyl)-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(16)H(14)ClNO, (IV), crystallizes as a single enantiomer and the molecules are linked into a three-dimensional framework structure by a combination of one C-H...O hydrogen bond and three C-H...pi(arene) hydrogen bonds.


Subject(s)
Benzazepines/chemistry , Epoxy Compounds/chemistry , Crystallography, X-Ray , Hydrogen Bonding , Models, Molecular , Stereoisomerism
14.
Acta Crystallogr C ; 64(Pt 9): o519-23, 2008 Sep.
Article in English | MEDLINE | ID: mdl-18758025

ABSTRACT

In (2SR,4RS)-7-chloro-2-exo-(4-chlorophenyl)-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(16)H(13)Cl(2)NO, (I), the molecules are linked by a combination of C-H...O and C-H...N hydrogen bonds into a chain of edge-fused R(3)(3)(12) rings. The isomeric compound (2S,4R)-7-chloro-2-exo-(2-chlorophenyl)-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, (II), crystallizes as a single 2S,4R enantiomer and the molecules are linked into a three-dimensional framework structure by two C-H...O hydrogen bonds and one C-H...pi(arene) hydrogen bond. The molecules of (2S,4R)-7-chloro-2-exo-(1-naphthyl)-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine, C(20)H(16)ClNO, (III), are also linked into a three-dimensional framework structure, here by one C-H...O hydrogen bond and two C-H...pi(arene) hydrogen bonds. The significance of this study lies in its observation of the variations in molecular configuration and conformation, and in the variation in the patterns of supramolecular aggregation, consequent upon modest changes in the peripheral substituents.


Subject(s)
Antiprotozoal Agents/chemistry , Benzazepines/chemistry , Naphthalenes/chemistry , Crystallography, X-Ray , Hydrogen Bonding , Molecular Conformation
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