ABSTRACT: In the title compound, C(15)H(15)N(3)OS, the thio-semicarbazone group adopts an E configuration with respect to the C=N bond. The benzaldehyde thio-semicarbazone fragment is almost planar [maximum deviation = 0.012?(1)?Å], while the dihedral angle between the benz-yloxy and phenyl rings is 72.48?(5)°. In the crystal structure, mol-ecules are inter-connected by N-H?N and N-H?S hydrogen bonds, forming a two-dimensional network parallel to the bc plane and are further stacked along the a axis by ?-? inter-actions [centroid-centroid separation 3.9043?(7)?Å]. The crystal structure is also stabilized by C-H?? inter-actions.
Project description:The title compound, C(9)H(11)N(3)O(2)S, adopts an E configuration with respect to the C=N bond. The mol-ecule is approximately planar, with an r.m.s. deviation from the mean plane through all 15 non-H atoms of 0.152?Å; the dihedral angle between the benzene ring plane and the least-squares plane through the thio-semicarbazone unit is 12.48?(7)°. A weak intra-molecular N-H?N inter-action contributes to the planarity of the semicarbazone unit. Centrosymmetric pairs of O-H?O and N-H?S hydrogen bonds form chains along c, generating R(2) (2)(10) and R(2) (2)(8) ring motifs, respectively. In the crystal structure, these chains are further linked by inter-molecular O-H?S and C-H?O inter-actions, forming stacks down the c axis.
Project description:The title mol-ecule, C(26)H(22)N(4)S, is composed of three main parts, viz. a triphenyl-amine group is connected to a phenyl ring by a thio-semicarbazone moiety. The C= N double bond has an E conformation. The crystal packing is dominated by strong hydrogen bonds through the thio-semicarbazone moiety, with pairs of N-H?S hydrogen bonds linking the mol-ecules to form inversion dimers with an R(2) (2)(8) ring motif. An intra-molecular N-H?N hydrogen bond is also present, generating an S(5) ring motif. Although the structure contains four phenyl rings, ?-? stacking inter-actions are not formed between them, probably due to the conformation adopted by the triphenyl-amine group. However, a weak ?-? stacking inter-action is observed between the phenyl ring and the delocalized thio-semicarbazone moiety.
Project description:The title compound, C(8)H(9)N(3)S, contains two mol-ecules in the asymmetric unit. One mol-ecule is close to being planar (r.m.s. deviation from the mean plane = 0.06?Å for the non-H atoms), while the other exhibits a dihedral angle of 21.7?(1)° between the benzene ring and the mean plane of the thio-semicarbazone unit. Inter-molecular N-H?S hydrogen bonds link the mol-ecules into layers parallel to the (010) plane.
Project description:The asymmetric unit of the title compound, C(9)H(11)N(3)O(2)S·0.5H(2)O, comprises two crystallograpically independent thio-semicarbazone mol-ecules (A and B) and a water mol-ecule of crystallization. In each of the thio-semicarbazone mol-ecules, intra-molecular O-H?O and N-H?N hydrogen bonds form five-membered rings, producing S(5) ring motifs. Inter-molecular O-H?S and N-H?O inter-actions between mol-ecule B and the water mol-ecule form a six-membered ring, producing an R(2) (2)(6) ring motif. Inter-molecular N-H?S hydrogen bonds form dimers involving pairs of both A and B mol-ecules, which form R(2) (2)(8) ring motifs. The angles between the aromatic ring and thio-urea unit in the two mol-ecules are 0.80?(6) and 3.28?(5)°, which proves that each mol-ecule is fairly planar. The crystal structure is stabilized by inter-molecular O-H?S (×2), O-H?O, N-H?S (×2) and N-H?O (×2) hydrogen bonds and C-H?O (×2) contacts to form a three-dimensional network.
Project description:The asymmetric unit of the title compound, 7C(10)H(8)N(2)·4C(10)H(13)N(3)O(2)S·2H(2)O, contains two independent 2,4-hydroxy-benzaldehyde 4-ethyl-thio-semicarbazone mol-ecules, three and a half 4,4'-bipyridine mol-ecules and one water mol-ecule. Two of the 4,4'-bipyridine mol-ecules lie on general positions and the other three on centers of inversion. The two 4,4'-bipyridine mol-ecules on general positions and one of the three on special positions are disordered over two positions each with an occupancy of 0.50. The -NH-C(=S)-NH-NC fragment is close to planar in the two 2,4-hydroxy-benzaldehyde 4-ethyl-thio-semicarbazone mol-ecules (r.m.s. deviations = 0.04 and 0.05?Å). In the crystal, the Schiff base, N-heterocycle and water mol-ecules engage in O-H?O, O-H?N and N-H?O hydrogen-bonding inter-actions, generating a layer structure.
Project description:The title thio-semicarbazone derivative, C(12)H(18)N(4)S, features intra-molecular N-H?N and C-H?S hydrogen bonds which generate S(5) ring motifs. The dihedral angle between the benzene ring and the thio-urea unit is 6.30?(6)° indicating planarity in the mol-ecule. Inter-molecular N-H?S hydrogen bonds generate dimers with an R(2) (2)(8) ring motif. The methyl group of the N-ethyl residue is disordered and was refined with site occupancies of 0.521?(5) and 0.479?(5).
Project description:In the title mol-ecule, C10H8O2, all non-H atoms are essentailly coplanar (r.m.s. deviation = 0.0192?Å), indicating an effective conjugation of the carbonyl group, the benzene ring and the lone pair of the propyn-yloxy O atom. In the crystal, ?-? stacking inter-actions [centroid-centroid distance = 3.5585?(15)?Å] connect mol-ecules into inversion dimers which are linked by Csp-H?O=C hydrogen bonds, forming a ladder-like structure.
Project description:In the title compound, C(9)H(11)N(3)O(2)S, intra-molecular O-H?O and N-H?N hydrogen bonds contribute to the planarity of the mol-ecular skeleton. Inter-molecular N-H?O hydrogen bonds link the mol-ecules into zigzag chains along the b axis; these mol-ecules are futher paired by ?-? inter-actions [centroid-centroid distance 4.495?(5)?Å]. The crystal structure also exhibits weak inter-molecular N-H?S and O-H?S hydrogen bonds.
Project description:The title compound, C(13)H(15)N(3)S(2), crystallizes with two unique mol-ecules, A and B, in the asymmetric unit. These differ principally in that the methyl group of the 4-ethyl-thio-semicarbazone moiety is ordered in mol-ecule A but disordered over two positions with equal occupancies in mol-ecule B. The benzothio-phene group and the semicarbazone unit are inclined at dihedral angles of 11.78?(8)° for mol-ecule A and 8.18?(13)° for mol-ecule B. Weak intra-molecular N-H?N inter-actions contribute to the planarity of the semicarbazone units in both mol-ecules and each mol-ecule adopts an E configuration with respect to the C=N bonds. In the crystal structure, mol-ecules form centrosymmetric dimers as a result of N-H?S hydrogen bonds, augmented by C-H?S inter-actions for mol-ecule A and C-H?S inter-actions for mol-ecule B. Weak C-H?? inter-actions stack the dimers of both mol-ecules into columns down the a axis.
Project description:In the title compound, C(9)H(10)FN(3)O, the semicarbazone group is nearly planar, with the maximum deviation of 0.044?(1)?Å for one of the N atoms. The mean plane of semicarbazone group forms a dihedral angle of 30.94?(4)° with the benzene ring. The mol-ecules are linked into a supra-molecular chain by N-H?O hydrogen bonds formed along the c axis. The crystal structure is further stabilized by weak inter-molucular C-H?? inter-actions; the closest C?Cg contact is 3.6505?(11)?Å.