1-(4-Carb­oxy­butan-2-yl­idene)-4-phenyl­thio­semicarbazide

The mol­ecule of the title compound, C12H15N3O2S, which belongs to the family of thio­semicarbazones, 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]

1-(Biphenyl-4-ylmethyl­idene)thio­semicarbazide monohydrate

In the title compound, C14H13N3S·H2O, the thio­semicarbazide group is nearly planar, with a maximum deviation of 0.072 (2) Å from the ideal least-squares plane, and shows an E conformation. In the crystal packing, the water mol­ecules are involved in an extensive inter­molecular N—H⋯O hydrogen-bond network, assisted by O—H⋯S inter­actions, which link the independent mol­ecules into chains extended along b axis. An intra­molecular hydrogen N—H⋯N bond helps to stabilize the mol­ecular conformation

Structural study of diarylazoles related to Rimonabant

The structures of three diarylazoles (two pyrazoles and one 1,2,4-triazole) related to Rimonabant have been determined by X-ray crystallography. The conformation of both aryl groups in the new structures is discussed with regard to other related compounds reported in the Cambridge Structural Database. The secondary structure of the three compounds is very different. Compound 2 forms a helix, compound 3 forms a structure with the hydrocarbon layers parallel and compound 4 crystallizes forming a double chain. In the solid state, the conformation of both aryl groups, the N-aryl and the C-aryl, was compared with similar compounds reported in the literature. GIAO calculations afford absolute shieldings that were compared with experimental chemical shifts.This work was carried out with financial support from the Ministerio de Educación y Ciencia (Project No. CTQ2007-61901/BQU) and Comunidad Autónoma de Madrid (Project MADRISOLAR, ref. S-0505/PPQ/0225). Mario Alvarado acknowledges a grant from RETICS RD06/001/0014 (Instituto de Salud Carlos III). SG-G gratefully acknowledges the financial support from MEC, projects MAT2006-01997 and Consolider Ingenio-2010, ‘Factoría Española de Cristalización’Peer reviewe

Structural study of diarylazoles related to Rimonabant

The structures of three diarylazoles (two pyrazoles and one 1,2,4-triazole) related to Rimonabant have been determined by X-ray crystallography. The conformation of both aryl groups in the new structures is discussed with regard to other related compounds reported in the Cambridge Structural Database. The secondary structure of the three compounds is very different. Compound 2 forms a helix, compound 3 forms a structure with the hydrocarbon layers parallel and compound 4 crystallizes forming a double chain. In the solid state, the conformation of both aryl groups, the N-aryl and the C-aryl, was compared with similar compounds reported in the literature. GIAO calculations afford absolute shieldings that were compared with experimental chemical shifts.This work was carried out with financial support from the Ministerio de Educación y Ciencia (Project No. CTQ2007-61901/BQU) and Comunidad Autónoma de Madrid (Project MADRISOLAR, ref. S-0505/PPQ/0225). Mario Alvarado acknowledges a grant from RETICS RD06/001/0014 (Instituto de Salud Carlos III). SG-G gratefully acknowledges the financial support from MEC, projects MAT2006-01997 and Consolider Ingenio-2010, ‘Factoría Española de Cristalización’Peer reviewe

Synthesis, characterization and crystal structure of butyl N-(3-chloropropyl)-(2S)-alaninate hydrochloride

The synthesis of butyl N-(3-chloropropyl)-(2S)-alaninate hydrochloride is reported here. The compound was characterized by elemental analysis, infrared, and H-1- and C-13-NMR spectroscopy. The structure of butyl N-(3-chloropropyl)-(2S)-alaninate hydrochloride was continued by single-crystal X-ray analysis

The reaction of NH-indazoles with 1-fluoro-2,4-dinitrobenzene: the unusual formation of benzotriazole-N-oxides

15 páginas, 19 figuras, 7 tablas.When N-unsubstituted indazoles, like indazole itself, reacted with 1-fluoro-2,4-dinitrobenzene or 1-chloro-2,4,6-trinitrobenzene, three products were obtained whose structures were determined by X-ray diffraction. Besides the two N-substituted nitroaryl derivatives, a third compound was obtained with the same molecular formula (C13H8N4O4) to which was assigned the structure of a derivative of benzotriazole N-oxide. With the combined use of crystallography, NMR and DFT calculations this reaction was studied with special stress on the mechanism of formation of the benzotriazole-N-oxide.This work was supported by the Spanish Ministerio de Economía y Competitividad (MAT2010-15094, Factoría de Cristalización–Consolider Ingenio 2010) and FEDER funding. We also thank the Ministerio de Ciencia e Innovación (Project No. CTQ 2009-13129-C02-02) and the Comunidad Autónoma de Madrid (Project MADRISOLAR2, ref. S2009/PPQ-1533) for continuing support. F. P. C. thanks the Spanish MICINN (Grants CTQ2010-16959 and Ingenio-Consolider CSD2007-00006) and the Basque Government (GV-EJ, Grant IT-324-07) for financial support.Peer reviewe