RESUMEN
In the racemic title compound, C28H30O2, the naphthyl ring systems subtend a dihedral angle of 68.59â (1)° and the mol-ecular conformation is consolidated by a pair of intra-molecular C-Hâ¯π contacts. The crystal packing features a weak C-Hâ¯π contact and van der Waals forces. A Hirshfeld surface analysis of the crystal structure reveals that the most significant contributions are from Hâ¯H (73.2%) and Câ¯H/Hâ¯C (21.2%) contacts.
RESUMEN
The crystal structure of the title compound C20H17NO2S features hydrogen-bonding and C-Hâ¯π inter-actions. Hirshfeld surface analysis revealed that Hâ¯H, Câ¯H/Hâ¯C and Oâ¯H/Hâ¯O inter-actions make a major contribution to the crystal packing. Docking studies were carried out to determine the binding affinity and inter-action profile of the title compound with EGFR kinase, a member of the ErbB family of receptor tyrosine kinases, which is crucial for processes such as cell proliferation and differentiation. The title compound shows a strong binding affinity with EGFR kinase, with the most favourable conformation having a binding energy of -8.27 kcal mol-1 and a predicted IC50 of 870.34 nM, indicating its potential as a promising candidate for targeted lung cancer therapy.
RESUMEN
The asymmetric unit of the title salt, C7H8N3 +·C7H5O6S-, comprises two 1,3-di-hydro-2H-benzimidazol-2-iminium cations and two 2-hy-droxy-5-sulfobenzoate anions (Z' = 2). In the crystal, the mol-ecules inter-act through N-Hâ¯O, O-Hâ¯O hydrogen bonds and C-Oâ¯π contacts. The hydrogen-bonding inter-actions lead to the formation of layers parallel to (01). Hirshfeld surface analysis revealed that Hâ¯H contacts contribute to most of the crystal packing with 38.9%, followed by Hâ¯O contacts with 36.2%.
RESUMEN
The two mol-ecules in the asymmetric unit of the title compound, C23H24N2O2S, have a structural overlap with an r.m.s. deviation of 0.82â Å. The piperidine rings adopt a distorted boat conformation. Intra- and inter-molecular C-Hâ¯O hydrogen bonds are responsible for the cohesion of the crystal packing. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis. The mol-ecular structure optimized by density functional theory (DFT) at the B3LYP/6-311++G(d,p)level is compared with the experimentally determined mol-ecular structure in the solid state.
RESUMEN
The title compound, (C9H8NO)[CuCl3(C7H5NO4)]·2H2O, was prepared by reacting CuII acetate dihydrate, solid 8-hy-droxy-quinoline (8-HQ), and solid pyridine-2,6-di-carb-oxy-lic acid (H2pydc), in a 1:1:1 molar ratio, in an aqueous solution of dilute hydro-chloric acid. The CuII atom exhibits a distorted CuO2NCl3 octa-hedral geometry, coordinating two oxygen atoms and one nitro-gen atom from the tridentate H2pydc ligand and three chloride atoms; the nitro-gen atom and one chloride atom occupy the axial positions with Cu-N and Cu-Cl bond lengths of 2.011â (2)â Å and 2.2067â (9)â Å, respectively. In the equatorial plane, the oxygen and chloride atoms are arranged in a cis configuration, with Cu-O bond lengths of 2.366â (2) and 2.424â (2)â Å, and Cu-Cl bond lengths of 2.4190â (10) and 2.3688â (11)â Å. The asymmetric unit contains 8-HQ+ as a counter-ion and two uncoordinated water mol-ecules. The crystal structure features strong O-Hâ¯O and O-Hâ¯Cl hydrogen bonds as well as weak inter-actions including C-Hâ¯O, C-Hâ¯Cl, Cu-Clâ¯π, and π-π, which result in a three-dimensional network. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing involving the main residues are from Hâ¯Cl/Clâ¯H inter-actions, contributing 40.3% for the anion. Weak Hâ¯H contacts contribute 13.2% for the cation and 28.6% for the anion.
RESUMEN
The title compound, [Cd(C14H16N3S)Cl] or [CdLCl] (1), where LH = 2-[bis-(pyridin-2-ylmeth-yl)amino]-ethane-1-thiol, was prepared and structurally characterized. The Cd2+ complex crystallizes in P21/c with a distorted trigonal-bipyramidal metal coordination geometry. Supra-molecular inter-actions in 1 include parallel offset face-to-face inter-actions between inversion-related pyridyl rings and potential hydrogen bonds with chlorine or sulfur as the acceptor. Additional cooperative pyrid-yl-pyridyl inter-actions with roughly 45° tilt angles and centroid-centroid distances of less than 5.5â Å likely also contribute to the overall solid-state stability. Hirshfeld surface analysis indicates that Hâ¯H (51.2%), Clâ¯H/Hâ¯Cl (13.9%), Câ¯H/Hâ¯C (12.3%) and Sâ¯H/Hâ¯S (11.8%) inter-actions are dominant in the solid state.
RESUMEN
The title compound, [Sn(C6H5)Cl3(C12H8N2)], which was obtained by the reaction between 1,10-phenanthroline and phenyl-tin trichloride in methanol, exhibits intra-molecular hydrogen-bonding inter-actions involving the chlorine and hydrogen atoms. Crystal cohesion is ensured by inter-molecular C-Hâ¯Cl hydrogen bonds, as well as Y-Xâ¯π and π-stacking inter-actions involving three different aromatic rings with centroid-centroid distances of 3.6605â (13), 3.9327â (14) and 3.6938â (12)â Å]. Hirshfeld surface analysis and the associated two-dimensional fingerprint plots reveal significant contributions from Hâ¯H (30.7%), Clâ¯H/Hâ¯Cl (32.4%), and Câ¯H/Hâ¯C (24.0%) contacts to the crystal packing while the Câ¯C (6.2%), Câ¯Cl/Clâ¯C (4.1%), and Nâ¯H/Hâ¯N (1.7%) inter-actions make smaller contributions.
RESUMEN
The title compound, bis-[µ-2,2'-(4H-1,2,4-triazole-3,5-di-yl)di-acetato]-bis-[di-aqua-copper(II)] dihydrate, [Cu2(C6H5N3O4)2(H2O)4]·2H2O, is a dinuclear octa-hedral CuII triazole-based complex. The central copper atoms are hexa-coordinated by two nitro-gen atoms in the equatorial positions, two equatorial oxygen atoms of two carboxyl-ate substituents in position 3 and 5 of the 1,2,4-triazole ring, and two axial oxygen atoms of two water mol-ecules. Two additional solvent water mol-ecules are linked to the title mol-ecule by O-Hâ¯N and Oâ¯H-O hydrogen bonds. The crystal structure is built up from the parallel packing of discrete supra-molecular chains running along the a-axis direction. Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from Hâ¯O/Oâ¯H (53.5%), Hâ¯H (28.1%), Oâ¯O (6.3%) and Hâ¯C/Câ¯H (6.2%) inter-actions. The crystal studied was twinned by a twofold rotation around [100].
RESUMEN
This study presents the synthesis, characterization and Hirshfeld surface analysis of the title mononuclear complex, [PdCl2(C12H14N4)]·C3H7NO. The compound crystalizes in the P21/c space group of the monoclinic system. The asymmetric unit contains one neutral complex Pd(HL c-Pe)Cl2 [HL c-Pe is 2-(3-cyclo-pentyl-1,2,4-triazol-5-yl)pyridine] and one mol-ecule of DMF as a solvate. The Pd atom has a square-planar coordination. In the crystal, mol-ecules are linked by inter-molecular N-Hâ¯O and C-Hâ¯N hydrogen bonds, forming layers parallel to the bc plane. A Hirshfeld surface analysis showed that the Hâ¯H contacts dominate the crystal packing with a contribution of 41.4%. The contribution of the Nâ¯H/Hâ¯N and Hâ¯O/Oâ¯H inter-actions is somewhat smaller, amounting to 12.4% and 5%, respectively.
RESUMEN
In the title compound, C33H29ClN2O2, the two piperidine rings of the di-aza-bicyclo moiety adopt distorted-chair conformations. Inter-molecular C-Hâ¯π inter-actions are mainly responsible for the crystal packing. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that Hâ¯H inter-actions contribute most to the crystal packing (52.3%). The mol-ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6-31â G(d,p) level and is compared with the experimentally determined mol-ecular structure in the solid state.
RESUMEN
In the title compound, C31H28O4, the phenyl rings of the chalcone unit subtend a dihedral angle of 26.43â (10)°. The phenyl rings of the pendant benz-yloxy groups are orientated at 75.57â (13) and 75.70â (10)° with respect to their attached ring. In the crystal, weak C-Hâ¯O and C-Hâ¯π inter-actions link the mol-ecules. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, which showed a breakdown into Hâ¯H (49.8%), Hâ¯C/Câ¯H (33.8%) and Hâ¯O/Oâ¯H (13.6%) inter-actions with other types making negligible contributions.
RESUMEN
This study presents the synthesis, characterization and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromo-phen-yl)-1,2,3,4-tetra-hydro-quinolin-4-yl]pyrrolidin-2-one, C19H18Br2N2O. In the title compound, the pyrrolidine ring adopts a distorted envelope configuration. In the crystal, mol-ecules are linked by inter-molecular N-Hâ¯O, C-Hâ¯O and C-Hâ¯Br hydrogen bonds, forming a three-dimensional network. In addition, pairs of mol-ecules along the c axis are connected by C-Hâ¯π inter-actions. According to a Hirshfeld surface study, Hâ¯H (36.9%), Brâ¯H/Hâ¯Br (28.2%) and Câ¯H/Hâ¯C (24.3%) inter-actions are the most significant contributors to the crystal packing.
RESUMEN
A new three-dimensional (3D) coordination polymer, namely, poly[diaqua[µ5-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-2,6-diyl)diacetato]barium(II)], [Ba(C14H6N2O8)(H2O)2]n, (I), has been synthesized by the microwave-irradiated reaction of Ba(NO3)2 with N,N'-bis(glycinyl)pyromellitic diimide {BGPD, namely, 2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-2,6-diyl)diacetatic acid, H2L}. The title compound was structurally characterized by single-crystal X-ray diffraction analysis and powder X-ray diffraction analysis, as well as IR spectroscopy. In the crystal structure of (I), the BaII ion is nine-coordinated by six carboxylate O atoms from five symmetry-related L2- dianions and one imide O atom, as well as two water O atoms. The coordination geometry of the central BaII ion can be described as a spherical capped square antiprism. One carboxylate group of the ligand serves as a µ3-bridge linking the BaII cations into a one-dimensional polynuclear secondary building unit (SBU). Another carboxylate group of the ligand acts as a µ2-bridge connecting the 1D SBUs, thereby forming a two-dimensional (2D) SBU. The resulting 2D SBUs are extended into a 3D framework via the pyromellitic diimide moiety of the ligand as a spacer. The 3D Ba framework can be simplified as a 5-connected hexagonal boron nitride net (bnn) topology. The intermolecular interactions in the 3D framework were further investigated by Hirshfeld surface analysis and the results show that the prominent interactions are H...O (45.1%), Ba...O (11.1%) and C...H (11.1%), as well as H...H (11.1%) contacts. The thermal stability, photoluminescence properties and UV-Vis absorption spectra of (I) were also investigated. The coordination polymer exhibits a fluorescence emission with a quantum yield of 0.071 and high thermal stability.
RESUMEN
The spiro-oxindole derivatives were synthesized via a 1,3-dipolar cycloaddition approach and characterized by FT-IR, 1H, 13C NMR and mass spectral techniques. The single crystal XRD of 6d further validates the formation of compounds. DFT calculations indicated the reactive nature of compound 6d. Docking studies with 5LAW disclosed the minimum binding energy of - 10.83 kcal/mol for 6d. Furthermore, safe oral bioavailability was ensured by the physicochemical, pharmacokinetic, and toxicity predictions. The anticancer analysis of synthesized compounds showed substantial activity against A549 cells, notably with an IC50 value of 8.13 ± 0.66 µM for 6d compared to standard doxorubicin. 6d was also evaluated for cytotoxicity against L929 healthy cells and A549, showing selectivity towards A549 than healthy cells. AO/EB staining method showed early apoptotic cellular death in the A549 cell line in a dose-dependent manner.
RESUMEN
Two new [1-(phenyl-sulfon-yl)-1H-indol-2-yl]methanamine derivatives, namely, N-(3-meth-oxy-phen-yl)-N-{[1-(phenyl-sulfon-yl)-1H-indol-2-yl]meth-yl}acetamide, C24H22N2O4S, (I), and N-(2,5-di-meth-oxy-phen-yl)-N-{[1-(phenyl-sulfon-yl)-1H-indol-2-yl]meth-yl}benzene-sulfonamide, C29H26N2O6S2, (II), reveal a nearly orthogonal orientation of their indole ring systems and sulfonyl-bound phenyl rings. The sulfonyl moieties adopt the anti-periplanar conformation. For both compounds, the crystal packing is dominated by C-Hâ¯O bonding [Câ¯O = 3.312â (4)-3.788â (8)â Å], with the structure of II exhibiting a larger number, but weaker bonds of this type. Slipped π-π inter-actions of anti-parallel indole systems are specific for I, whereas the structure of II delivers two kinds of C-Hâ¯π inter-actions at both axial sides of the indole moiety. These findings agree with the results of Hirshfeld surface analysis. The primary contributions to the surface areas are associated with the contacts involving H atoms. Although II manifests a larger fraction of the Oâ¯H/Hâ¯O contacts (25.8 versus 22.4%), most of them are relatively distal and agree with the corresponding van der Waals separations.
RESUMEN
Reaction of thorium(IV) nitrate with 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)meth-yl]pyridine (L) yielded (LH)2[Th(NO3)6] or (C14H13N4)2[Th(NO3)6] (1), instead of the expected mixed-ligand complex [Th(NO3)4 L 2], which was detected in the mass spectrum of 1. In the structure, the [Th(NO3)6]2- anions display an icosa-hedral coordination geometry and are connected by LH+ cations through C-Hâ¯O hydrogen bonds. The LH+ cations inter-act via N-Hâ¯N hydrogen bonds. Hirshfeld surface analysis indicates that the most important inter-actions are Oâ¯H/Hâ¯O hydrogen-bonding inter-actions, which represent a 55.2% contribution.
RESUMEN
The title compound, C17H13BrN4O5, was synthesized by a Cu2Br2-catalysed Meldal-Sharpless reaction between 4-nitro-phen-oxy-acetic acid propargyl ether and para-bromo-phenyl-azide, and characterized by X-ray structure determination and 1H NMR spectroscopy. The mol-ecules, with a near-perpendicular orientation of the bromo-phenyl-triazole and nitro-phen-oxy-acetate fragments, are connected into a three-dimensional network by inter-molecular C-Hâ¯O and C-Hâ¯N hydrogen bonds (confirmed by Hirshfeld surface analysis), π-π and Br-π inter-actions.
RESUMEN
During the course of exploring crystallization conditions in generating metal-organic frameworks (MOFs) for use in the crystalline sponge method, two discrete metal-organic complexes, namely, aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) bromide, [Zn(C18H12N6)(H2O)]Br2, and aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) chloride, [Zn(C18H12N6)(H2O)]Cl2, were encountered. Structures in the orthorhombic space group Pnma (No. 62) for the bromide congener at 299â K and the chloride congener at 100â K were obtained. A phase transition for the bromide congener occurred upon cooling from 299 to 100â K, yielding a crystal polymorph with four domains that exhibits monoclinic P21/m space-group symmetry (No. 11), which arises from conformational changes. The main intramolecular contacts that contribute to the crystal packing in all observed structures are H...H, Halide...H/H...Halide, C...H/H...C, and N...H/H...N. Intramolecular hydrogen bonding between the Zn-bound water and non-Zn-bound pyridyl N atoms is a prominent feature within the three-dimensional networks. Aromatic π-stacking between the non-Zn-bound pyridine rings and contacts involving the halide ligands further stabilize the crystal packing.
RESUMEN
The crystal structures of two coordination compounds, (acetato-κO)(2,2'-bipyridine-κ2N,N')(1,10-phenanthroline-κ2N,N')copper(II) acetate hexahydrate, [Cu(C2H3O2)(C10H8N2)(C12H8N2)](C2H3O2)·6H2O or [Cu(bipy)(phen)Ac]Ac·6H2O, and (acetato-κO)bis(2,2'-bipyridine-κ2N,N')copper(II) acetate-acetic acid-water (1/1/3), [Cu(C2H3O2)(C10H8N2)2](C2H3O2)·C2H4O2·3H2O or [Cu(bipy)2Ac]Ac·HAc·3H2O, are reported and compared with the previously published structure of [Cu(phen)2Ac]Ac·7H2O (phen is 1,10-phenanthroline, bipy for 2,2'-bipyridine, ac is acetate and Hac is acetic acid). The geometry around the metal centre is pentacoordinated, but highly distorted in all three cases. The coordination number and the geometric distortion are both discussed in detail, and all complexes belong to the space group P-1. The analysis of the geometric parameters and the Hirshfeld surface properties dnorm and curvedness provide information about the metal-ligand interactions in these complexes and allow comparison with similar systems.
RESUMEN
The title compound, C8H11PS, which melts below room temperature, was crystallized at low temperature. The P-S bond length is 1.9623â (5)â Å and the major contributors to the Hirshfeld surface are Hâ¯H (58.1%), Sâ¯H/Hâ¯S (13.4%) and Câ¯H/Hâ¯C contacts (11.7%).