4-(Diphenyl-amino)-benzaldehyde 4-phenyl-thio-semicarbazone.

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, π-π stacking inter-actions are not formed between them, probably due to the conformation adopted by the triphenyl-amine group. However, a weak π-π stacking inter-action is observed between the phenyl ring and the delocalized thio-semicarbazone moiety.

1-(4-Carb-oxy-butan-2-yl-idene)-4-phenyl-thio-semicarbazide.

The mol-ecule of the title compound, C(12)H(15)N(3)O(2)S, which belongs to the family of thio-semicarbazones, containing an acid group, adopts a semi-closed conformation with an intramolecular N-H⋯N hydrogen bond. In the crystal, molecules are linked by strong N-H⋯O and O-H⋯S hydrogen bonds between the acid group and thiosemicarbazone unit, with one additional intermolecular hydrogen C-H⋯O interaction. These three interactions form R(2) (2)(8) and a R(2) (1)(7) rings and the molecules related by the c-glide plane are linked into a zigzag chain along [001].

Pyridine-4-carbaldehyde 4-phenylsemicarbazone.

In the title compound, C(13)H(12)N(4)O, the semicarbazone fragment links a benzene and a pyridine ring in the structure. The crystal packing is stabilized by strong inter-molecular N-H⋯O hydrogen bonds, which connect two mol-ecules to form a synthon unit, and by N-H⋯N hydrogen bonds and weak C-H⋯π inter-actions. The mol-ecular conformation is stabil-ized by intra-molecular N-H⋯N and C-H⋯O inter-actions.

1-(Biphenyl-4-ylmethyl-idene)thio-semicarbazide monohydrate.

In the title compound, C(14)H(13)N(3)S·H(2)O, the thio-semicarbazide group is nearly planar, with a maximum deviation of 0.072 (2) Šfrom the ideal least-squares plane, and shows an E conformation. In the crystal packing, the water mol-ecules are involved in an extensive inter-molecular N-H⋯O hydrogen-bond network, assisted by O-H⋯S inter-actions, which link the independent mol-ecules into chains extended along b axis. An intra-molecular hydrogen N-H⋯N bond helps to stabilize the mol-ecular conformation.

The structure of Rimonabant in the solid state and in solution: an experimental and theoretical study.

The X-ray molecular structure of Rimonabant methanol solvate has been determined together with the (1)H, (13)C and (15)N NMR spectra in acetone solution. B3YP/6-311++G(d,p) calculations have been performed out to determine two minimum energy conformations, on these geometries GIAO calculations were carried out to obtain the corresponding absolute shieldings that were compared with the experimental chemical shifts.