RESUMO
In the title compound, C16H11BrN6O·2C2H6OS, the 1,2,3,7-tetra-hydro-imid-azo[1,2-a]pyridine ring system and the oxindole moiety are both nearly planar [maximum deviations = 0.042â (2) and 0.115â (2)â Å, respectively] and their planes form a dihedral angle of 86.04â (5)° with each other. Inter-molecular N-Hâ¯O, C-Hâ¯O and C-Hâ¯N hydrogen bonds link mol-ecules in the crystal through the O atoms of the solvent mol-ecules, generating a three-dimensional network. A Hirshfeld surface analysis was performed to further analyse the inter-molecular inter-actions.
RESUMO
The title compound, 2C16H27NO·H2O, crystallizes in the monoclinic P21/c space group with two independent mol-ecules (A and B) in the asymmetric unit. In the crystal, mol-ecules A and B are linked through the water mol-ecules by inter-molecular O-Hâ¯O and O-Hâ¯N hydrogen bonds, producing chains along the b-axis direction. These chains are linked with neighboring chains parallel to the (103) plane via C-Hâ¯π inter-actions, generating ribbons along the b-axis direction. The stability of the mol-ecular packaging is ensured by van der Waals inter-actions between the ribbons. According to the Hirshfeld surface study, Hâ¯H inter-actions are the most significant contributors to the crystal packing (80.3% for mol-ecule A and 84.8% for mol-ecule B).
RESUMO
The central tetra-hydro-pyridine ring of the title compound, C19H17N3O2, adopts a screw-boat conformation. In the crystal, strong C-Hâ¯O and N-Hâ¯N hydrogen bonds form dimers with R 2 2(14) and R 2 2(12) ring motifs, respectively, between consecutive mol-ecules along the c-axis direction. Inter-molecular N-Hâ¯O and C-Hâ¯O hydrogen bonds connect these dimers, forming a three-dimensional network. C-Hâ¯π inter-actions and π-π stacking inter-actions contribute to the stabilization of the mol-ecular packing. A Hirshfeld surface analysis indicates that the contributions from the most prevalent inter-actions are Hâ¯H (47.1%), Câ¯H/Hâ¯C (20.9%), Oâ¯H/Hâ¯O (15.3%) and Nâ¯H/Hâ¯N (11.4%).
RESUMO
The crystal structure of the title compound, C20H16BrN3O2, was determined using an inversion twin. Its asymmetric unit comprises two crystallographically independent mol-ecules (A and B) being the stereoisomers. Both mol-ecules are linked by pairs of N-Hâ¯O hydrogen bonds, forming a dimer with an R 2 2(16) ring motif. The dimers are connected by further N-Hâ¯O and N-Hâ¯N hydrogen bonds, forming chains along the c-axis direction·C-Brâ¯π inter-actions between these chains contribute to the stabilization of the mol-ecular packing. Hirshfeld surface analysis showed that the most important contributions to the crystal packing are from Hâ¯H, Câ¯H/Hâ¯C, Oâ¯H/Hâ¯O, Brâ¯H/Hâ¯Br and Nâ¯H/Hâ¯N inter-actions.
RESUMO
The mol-ecular conformation of the title compound, C20H15Cl2N3O2, is stabilized by an intra-molecular O-Hâ¯O hydrogen bond, forming an S(6) ring motif. The central pyridine ring is almost planar [maximum deviation = 0.074â (3)â Å]. It subtends dihedral angles of 86.10â (15) and 87.17â (14)°, respectively, with the phenyl and di-chloro-phenyl rings, which are at an angle of 21.28â (15)° to each other. The =C(-OH)CH3 group is coplanar. In the crystal, mol-ecules are linked by inter-molecular N-Hâ¯N and C-Hâ¯N hydrogen bonds, and N-Hâ¯π and C-Hâ¯π inter-actions, forming a three-dimensional network. The most important contributions to the crystal packing are from Hâ¯H (33.1%), Câ¯H/Hâ¯C (22.5%), Clâ¯H/Hâ¯Cl (14.1%), Oâ¯H/Hâ¯O (11.9%) and Nâ¯H/Hâ¯N (9.7%) inter-actions.
RESUMO
The mol-ecular conformation of the title compound, C17H14ClN3O4, is stabilized by an intra-molecular C-Hâ¯O contact, forming an S(6) ring motif. In the crystal, the mol-ecules are connected by N-Hâ¯O hydrogen-bond pairs along the b-axis direction as dimers with R 2 2(8) and R 2 2(14) ring motifs and as ribbons formed by inter-molecular C-Hâ¯N hydrogen bonds. There are weak van der Waals inter-actions between the ribbons. The most important contributions to the surface contacts are from Hâ¯H (34.9%), Oâ¯H/Hâ¯O (19.2%), Câ¯H/Hâ¯C (11.9%), Clâ¯H/Hâ¯Cl (10.7%) and Nâ¯H/Hâ¯N (10.4%) inter-actions, as concluded from a Hirshfeld surface analysis.
RESUMO
In the title compound, C22H17N5·CH4O, the imidazolidine ring of the 1,2,3,5,6,7-hexa-hydro-imidazo[1,2-a]pyridine ring system is a twisted envelope, while the 1,2,3,4-tetra-hydro-pyridine ring adopts a twisted boat conformation. In the crystal, pairs of mol-ecules are linked by O-Hâ¯N and N-Hâ¯O hydrogen bonds via two methanol mol-ecules, forming a centrosymmetric R 4 4(16) ring motif. These motifs are connected to each other by C-Hâ¯N hydrogen bonds and form columns along the a axis. The columns form a stable mol-ecular packing, being connected to each other by van der Waals inter-actions. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from Hâ¯H (43.8%), Nâ¯H/Hâ¯N (31.7%) and Câ¯H/Hâ¯C (18.4%) contacts.
RESUMO
In the title compound, C25H22N2O3S·0.04H2O, the central cyclo-hexane ring adopts a chair conformation. In the crystal, mol-ecules are linked by N-Hâ¯O, C-Hâ¯O, and C-Hâ¯N hydrogen bonds, forming the mol-ecular layers parallel to the bc plane, which inter-act by the van der Waals forces between them. A Hirshfeld surface analysis indicates that the contributions from the most prevalent inter-actions are Hâ¯H (41.2%), Câ¯H/Hâ¯C (20.3%), Oâ¯H/Hâ¯O (17.8%) and Nâ¯H/Hâ¯N (10.6%).
RESUMO
In the title compound, C16H15N5, the 1,4-di-hydro-pyridine ring has a shallow boat conformation, while the 1,3-diazinane ring adopts an envelope conformation. In the crystal, pairwise N-Hâ¯N hydrogen bonds generate centrosymmetric dimers featuring R 2 2(12) motifs and C-Hâ¯N contacts connect these dimers to form double layers lying parallel to (001). Weak C-Hâ¯π and N-Hâ¯π inter-actions help to consolidate the double layers and van der Waals inter-actions occur between layers. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from Hâ¯H (38.5%), Nâ¯H/Hâ¯N (33.3%) and Câ¯H/Hâ¯C (27.3%) contacts.
RESUMO
In the mol-ecular structure of the title compound, C16H13Cl2N5, the 1,4-di-hydro-pyridine ring of the 1,3,4,8-tetra-hydro-2H-pyrido[1,2-a]pyrimidine ring system adopts a screw-boat conformation, while the 1,3-diazinane ring is puckered. In the crystal, inter-molecular N-Hâ¯N and C-Hâ¯N hydrogen bonds form mol-ecular sheets parallel to the (110) and (10) planes, crossing each other. Adjacent mol-ecules are further linked by C-Hâ¯π inter-actions, which form zigzag chains propagating parallel to [100]. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from Nâ¯H/Hâ¯N (28.4%), Hâ¯H (24.5%), Câ¯H/Hâ¯C (21.4%) and Clâ¯H/Hâ¯Cl (16.1%) contacts.
RESUMO
In the title compound, C28H21N3O, the 1,2-di-hydro-pyridine ring of the 1,2,7,8-tetra-hydro-iso-quinoline ring system is planar as expected, while the cyclo-hexa-1,3-diene ring has a twist-boat conformation, with Cremer-Pople parameters Q T = 0.367â (2)â A, θ = 117.3â (3)° and φ = 327.3â (4)°. The dihedral angles between the best planes through the iso-quinoline ring system and the three phenyl rings are 81.69â (12), 82.45â (11) and 47.36â (10)°. In the crystal, mol-ecules are linked via N-Hâ¯O and C-Hâ¯N hydrogen bonds, forming a three-dimensional network. Furthermore, the crystal packing is dominated by C-Hâ¯π bonds with a strong inter-action involving the phenyl H atoms. The role of the inter-molecular inter-actions in the crystal packing was clarified using Hirshfeld surface analysis, and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from Hâ¯H (46.0%), Câ¯H/Hâ¯C (35.1%) and Nâ¯H/Hâ¯N (10.5%) contacts.
RESUMO
In the cation of the title salt, C17H18N3S+·Br-·C3H7NO, the central thia-zolidine ring adopts an envelope conformation with puckering parameters Q(2) = 0.310â (3)â Å and φ(2) = 42.2â (6)°. In the crystal, each cation is connected to two anions by N-H⯠Br hydrogen bonds, forming an R 4 2(8) motif parallel to the (10) plane. van der Waals inter-actions between the cations, anions and N,N-di-methyl-formamide mol-ecules further stabilize the crystal structure in three dimensions. The most important contributions to the surface contacts are from Hâ¯H (55.6%), Câ¯H/Hâ¯C (17.9%) and Brâ¯H/Hâ¯Br (7.0%) inter-actions, as concluded from a Hirshfeld analysis.
RESUMO
In the title compound, C32H28N2O, the imidazolidine and pyridine rings of the central hexa-hydro-imidazo[1,2-a]pyridine ring system adopt envelope and screw-boat conformations, respectively. The mol-ecule exhibits two weak intra-molecular π-π inter-actions between phenyl rings. In the crystal, mol-ecules are linked via pairs of C-H⯠O hydrogen bonds, forming inversion dimers. The dimers are further linked by pairs of C-Hâ¯π inter-actions, forming infinite chains along the c-axis direction. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Hâ¯H (73.4%), Câ¯H/Hâ¯C (18.8%) and Oâ¯H/Hâ¯O (5.7%) contacts. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015 â¸). Acta Cryst. C71, 9-18] in PLATON. The solvent contribution was not included in the reported mol-ecular weight and density.
RESUMO
In the crystal of the title compound, C7H5FN4S, the mol-ecules are non-planar, with dihedral angle formed by least-squares planes of tetra-zole and benzene rings of 59.94â (8) °. The crystal packing is formed by N-Hâ¯S hydrogen bonds, which link the mol-ecules into centrosymmetric dimers with an R 2 2(8) ring motif, and by the offset face-to-face π-π stacking inter-actions between the benzene rings, which join the dimers into layers parallel to (100). The Hirshfeld surface analysis shows that the most important contributions to the surface contacts are from Nâ¯H/Hâ¯N (21.9%), Sâ¯H/Hâ¯S (21.1%), Hâ¯H (14.6%), Fâ¯H/Hâ¯F (11.8%) and Câ¯H/Hâ¯C (9.5%) inter-actions.