In the title compound, C23H14ClFO, the enone moiety adopts an E conformation. The dihedral angle between the benzene and anthracene ring is 63.42 (8)° and an intra-molecular C-H⋯F hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are arranged into centrosymmetric dimers via pairs of C-H⋯F hydrogen bonds. The crystal structure also features C-H⋯π and π-π inter-actions. Hirshfeld surface analysis was used to confirm the existence of inter-molecular inter-actions.
The title compound, C19H21N3O, comprises a central pyrazole ring which is N-connected to an aldehyde group and C-connected twice to substituted benzene rings. The pyrazole ring is twisted on the C-C single bond, and the least-squares plane through this ring forms dihedral angles of 82.44 (5) and 4.52 (5)° with the (di-methyl-amino)-benzene and p-tolyl rings, respectively. In the crystal, weak C-H⋯O hydrogen bonds link mol-ecules into supra-molecular tubes along the b axis.
In the title compound, C24H20N2, the dihedral angles between the pyrazole ring and the pendant phenyl, toluoyl and phenyl-ethenyl rings are 41.50 (8), 4.41 (8) and 31.07 (8)°, respectively. In the crystal, inversion dimers linked by a π-π stacking inter-actions between the phenyl-ethenyl rings are observed [centroid-centroid separation = 3.5857 (9) Å].
The title compound, C20H20N2O, was studied as a part of our work on pyrazoline derivatives. It represents a trans-isomer. The central pyrazoline ring adopts an envelope conformation with the asymmetric C atom having the largest deviation of 0.107 (1) Å from the mean plane. It forms dihedral angles of 6.2 (1) and 86.4 (1)° with the adjacent p-tolyl and styrene groups, respectively. In the crystal, C-H⋯O inter-actions link mol-ecules into infinite chains along the c axis.
In the title compound, C18H18N2O2, the pyrazole ring has a twisted conformation on the CH-CH2 bond. The tolyl ring and the 4-meth-oxy-phenyl ring are inclined to the mean plane of the pyrazole ring by 4.40 (9) and 86.22 (9)°, respectively, while the two aromatic rings are inclined to one another by 88.75 (9)°. In the crystal, mol-ecules are linked via bifurcated C-H⋯(O,O) hydrogen bonds and C-H⋯π inter-actions, forming sheets lying parallel to the ab plane.
The mol-ecule of the title Schiff base compound, C14H14N2O2, displays an E conformation with respect the imine C=N double bond. The mol-ecule is approximately planar, with the dihedral angle formed by the planes of the pyridine and benzene rings being 5.72 (6)°. There is an intra-molecular hydrogen bond involving the phenolic H and imine N atoms.
In the mol-ecule of the title compound, C21H17N3O2, the 5,6-di-hydro-benzimidazo[1,2-c]quinazoline moiety is disordered over two orientations about a pseudo-mirror plane, with a refined occupancy ratio of 0.863 (2):0.137 (2). The dihedral angles formed by the benzimidazole ring system and the benzene ring of the quinazoline group are 14.28 (5) and 4.7 (3)° for the major and minor disorder components, respectively. An intra-molecular O-H⋯O hydrogen bond is present. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, forming chains running parallel to [10-1].
There are two mol-ecules in the asymmetric unit of the title compound, C9H10N2OS. In one, the dihedral angle between the aromatic ring and the carbamo-thioyl group is 52.31 (7)° and in the other it is 36.16 (6)°. Each mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which generates an S(6) ring and the O and S atoms have an anti disposition. In the crystal, mol-ecules are linked by N-H⋯S and N-H⋯O hydrogen bonds, generating separate [130] and [1-30] infinite chains. Weak C-H⋯O and C-H⋯S inter-actions are also observed.
In the title compound, C15H15N3OS, the dihedral angle between the planes of the benzene and pyridine rings is 26.86 (9)°. Intra-molecular N-H⋯O and C-H⋯S hydrogen bonds both generate S(6) rings. The C=O and C=S bonds lie to opposite sides of the mol-ecule. In the crystal, inversion dimers linked by pairs of N-H⋯S hydrogen bonds generate R 2 (2)(8) loops.
The title compound, Ph3(PhCH2)P(+)·Cl(-)·H2O, was obtained unintentionally as the product of an attempted synthesis of a silver di-thio-carbamate complex using benzyl-tri-phenyl-phospho-nium as the counter-ion. The asymmetric unit consists of a phospho-nium cation and a chloride anion, and a water mol-ecule of crystallization. In the crystal, the chloride ion is linked to the water mol-ecule by an O-H⋯Cl hydrogen bond. The three units are further linked via C-H⋯Cl and C-H⋯O hydrogen bonds and C-H⋯ π inter-actions, forming a three-dimensional structure.
The title 1,3,4-oxa-diazole-2-thione derivative, C18H20N4OS2, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The 2-thienyl rings in both mol-ecules are rotationally disordered over two orientations by approximately 180° about the single C-C bond that connects it to the oxa-diazole thione ring; the ratios of site occupancies for the major and minor components were fixed in the structure refinement at 0.8:0.2 and 0.9:0.1 in mol-ecules A and B, respectively. The 1,3,4-oxa-diazole-2-thione ring forms dihedral angles of 7.71 (16), 10.0 (11) and 77.50 (12)° (mol-ecule A), and 6.5 (3), 6.0 (9) and 55.30 (12)° (mol-ecule B) with the major and minor parts of the disordered thio-phene ring and the mean plane of the adjacent piperazine ring, respectively, resulting in approximately V-shaped conformations for the mol-ecules. The piperazine ring in both mol-ecules adopts a chair conformation. The terminal benzene ring is inclined towards the mean plane of the piperazine ring with N-C-C-C torsion angles of -58.2 (3) and -66.2 (3)° in mol-ecules A and B, respectively. In the crystal, no inter-molecular hydrogen bonds are observed. The crystal packing features short S⋯S contacts [3.4792 (9) Å] and π-π inter-actions [3.661 (3), 3.664 (11) and 3.5727 (10) Å], producing a three-dimensional network.
The title compound, C18H20ClN3S, is a functionalized triazoline-3-thione derivative. The benzene ring is almost perpendic-ular to the planar 1,2,4-triazole ring [maximum deviation = 0.007 (1) Å] with a dihedral angle of 89.61 (5)° between them and there is an adamantane substituent at the 3-position of the triazole-thione ring. In the crystal, N-H⋯S hydrogen-bonding inter-actions link the mol-ecules into chains extending along the c-axis direction. The crystal packing is further stabilized by weak C-H⋯π inter-actions that link adjacent chains into a two-dimensional structure in the bc plane. The crystal studied was an inversion twin with a 0.50 (3):0.50 (3) domain ratio.
In the title indole derivative, C17H15NO4S, the fused dioxolo-indole system is essentially planar [r.m.s. deviation of the 12 fitted atoms = 0.0249 Å] and is effectively perpendicular to the appended 4-tolyl ring, forming a dihedral angle of 89.95 (6)°. Overall, the mol-ecule has the shape of the letter L. In the crystal, supra-molecular layers in the ab plane are formed via weak 4-tolyl-C-H⋯π(C6-ring of indole) and S-O⋯π(1,3-dioxole) contacts. The aforementioned inter-actions along with inter-atomic H⋯H and H⋯O contacts are all shown to make significant contributions to the calculated Hirshfeld surfaces.
In the title compound, C16H17N3OS, a benzoyl thio-urea derivative, the planes of the pyridine and benzene rings are inclined to one another by 66.54 (9)°. There is an intra-molecular N-H⋯O hydrogen bond present forming an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of N-H⋯N hydrogen bonds, forming inversion dimers, which are reinforced by pairs of C-H⋯S hydrogen bonds. The dimers are linked via C-H⋯π inter-actions, forming ribbons along [010].
In the title compound, C15H15N3OS, there is an intra-molecular N-H⋯O hydrogen bond and an intra-molecular C-H⋯S hydrogen bond involving the C=O and C=S bonds which lie on opposite sides of the mol-ecule. The mol-ecule is non-planar with the benzene and pyridine rings being inclined to one another by 26.86 (9)°. In the crystal, mol-ecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif. The dimers are linked via C-H⋯S hydrogen bonds, forming slabs parallel to the bc plane.
The Sn(IV) atom in the title diorganotin compound, [Sn(C7H6F)2Cl2(C2H6OS)2], is located on a centre of inversion, resulting in the C2Cl2O2 donor set having an all-trans disposition of like atoms. The coordination geometry approximates an octa-hedron. The crystal features C-H⋯F, C-H⋯Cl and C-H⋯π inter-actions, giving rise to a three-dimensional network. The respective influences of the Cl⋯H/H⋯Cl and F⋯H/H⋯F contacts to the mol-ecular packing are clearly evident from the analysis of the Hirshfeld surface.
In the title compound, C18H12O3S2, synthesized by the Claisen-Schmidt condensation method, the essentially planar chalcone unit adopts an s-cis configuration with respect to the carbonyl group within the ethyl-enic bridge. In the crystal, weak C-H⋯π inter-actions connect the mol-ecules into zigzag chains along the b-axis direction. The mol-ecular structure was optimized geometrically using Density Functional Theory (DFT) calculations at the B3LYP/6-311 G++(d,p) basis set level and compared with the experimental values. Mol-ecular orbital calculations providing electron-density plots of HOMO and LUMO mol-ecular orbitals and mol-ecular electrostatic potentials (MEP) were also computed both with the DFT/B3LYP/6-311 G++(d,p) basis set. The experimental energy gap is 3.18 eV, whereas the theoretical HOMO-LUMO energy gap value is 2.73 eV. Hirshfeld surface analysis was used to further investigate the weak inter-actions present.
In the title compound, C10H13N3OS, the azomethine C=N double bond has an E configuration. The phenyl ring and methyl-hydrazine carbo-thio-amide moiety [maximum deviation = 0.008 (2) Å] are twisted slightly with a dihedral angle of 14.88 (10)°. In the crystal, mol-ecules are linked into sheets parallel to the ab plane via N-H⋯S hydrogen bonds and C-H⋯π inter-actions.
The asymmetric unit of the title compound, C15H21N3OS, comprises of two crystallographically independent mol-ecules (A and B). Each mol-ecule consists of a cyclo-hexane ring and a 2-hy-droxy-3-methyl-benzyl-idene ring bridged by a hydrazinecarbo-thio-amine unit. Both mol-ecules exhibit an E configuration with respect to the azomethine C=N bond. There is an intra-molecular O-H⋯N hydrogen bond in each mol-ecule forming an S(6) ring motif. The cyclo-hexane ring in each mol-ecule has a chair conformation. The benzene ring is inclined to the mean plane of the cyclo-hexane ring by 47.75 (9)° in mol-ecule A and 66.99 (9)° in mol-ecule B. The mean plane of the cyclo-hexane ring is inclined to the mean plane of the thio-urea moiety [N-C(=S)-N] by 55.69 (9) and 58.50 (8)° in mol-ecules A and B, respectively. In the crystal, the A and B mol-ecules are linked by N-H⋯S hydrogen bonds, forming 'dimers'. The A mol-ecules are further linked by a C-H⋯π inter-action, hence linking the A-B units to form ribbons propagating along the b-axis direction. The conformation of a number of related cyclo-hexa-nehydrazinecarbo-thio-amides are compared to that of the title compound.
The PtII atom in the title complex, [Pt(C15H18N4O4S)(C2H6OS)], exists within a square-planar NS2O donor set provided by the N, S, O atoms of the di-anionic tridentate thio-semicarbazo ligand and a dimethyl sulfoxide S atom. The two chelate rings are coplanar, subtending a dihedral angle of 1.51 (7)°. The maximum deviation from an ideal square-planar geometry is seen in the five-membered chelate ring with an S-Pt-S bite angle of 96.45 (2)°. In the crystal, mol-ecules are linked via N-H⋯O, C-H⋯O, C-H⋯N and C-H⋯π inter-actions into two-dimensional networks lying parallel to the ab plane. The conformations of related cyclo-hexyl-hydrazine-1-carbo-thio-amide ligands are compared to that of the title compound.