2-{[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl}-1H-benzimidazole monohydrate

Autor:	Le-Hui Xu, Yi Dongxu, Guobin Ren, Jia-Liang Zhong, Minghuang Hong
Rok vydání:	2011
Předmět:	Benzimidazole Crystallography Hydrogen bond General Chemistry Dihedral angle Condensed Matter Physics Ring (chemistry) Bioinformatics Organic Papers chemistry.chemical_compound chemistry QD901-999 Pyridine Imidazole General Materials Science
Zdroj:	Acta Crystallographica Section E, Vol 67, Iss 2, Pp o270-o270 (2011) Acta Crystallographica Section E: Structure Reports
ISSN:	1600-5368
DOI:	10.1107/s1600536810053730
Popis:	The asymmetric unit of the title compound, C16H14F3N3OS·H2O, contains two independent molecules (A and B) and two water molecules, one of which is disordered over two positions in a 0.790 (8):0.210 (8) ratio. The molecular conformations are close, the benzimidazole mean plane and pyridine ring forming dihedral angles of 1.8 (3) and 0.1 (2)° in molecules A and B, respectively. The water molecules are involved in formation of two independent hydrogen-bonded chains via N—H...O and O—H...N hydrogen bonds. Chains propagating along the a axis are formed by molecule A and one independent water molecule, while chains propagating along the b axis are formed by molecule B and the other independent water molecule. The crystal packing exhibits π–π interactions, as indicated by short distances of 3.607 (3) and 3.701 (3) Å between the centroids of the imidazole and pyridine rings of neighbouring molecules.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd9be1e865ffc7e739546749a5f47cd5 https://doi.org/10.1107/s1600536810053730 Zobrazit plný text záznamu