Cargando…

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

The asymmetric unit of the title compound, C(16)H(14)F(3)N(3)OS·H(2)O, 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 pyridi...

Descripción completa

Detalles Bibliográficos
Autores principales: Ren, Guo-Bin, Hong, Ming-Huang, Zhong, Jia-Liang, Yi, Dong-Xu, Xu, Le-Hui
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051707/
https://www.ncbi.nlm.nih.gov/pubmed/21522962
http://dx.doi.org/10.1107/S1600536810053730
_version_ 1782199543072292864
author Ren, Guo-Bin
Hong, Ming-Huang
Zhong, Jia-Liang
Yi, Dong-Xu
Xu, Le-Hui
author_facet Ren, Guo-Bin
Hong, Ming-Huang
Zhong, Jia-Liang
Yi, Dong-Xu
Xu, Le-Hui
author_sort Ren, Guo-Bin
collection PubMed
description The asymmetric unit of the title compound, C(16)H(14)F(3)N(3)OS·H(2)O, 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.
format Text
id pubmed-3051707
institution National Center for Biotechnology Information
language English
publishDate 2011
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-30517072011-04-26 2-{[3-Methyl-4-(2,2,2-trifluoro­eth­oxy)pyridin-2-yl]methyl­sulfan­yl}-1H-benzimidazole monohydrate Ren, Guo-Bin Hong, Ming-Huang Zhong, Jia-Liang Yi, Dong-Xu Xu, Le-Hui Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(16)H(14)F(3)N(3)OS·H(2)O, 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. International Union of Crystallography 2011-01-08 /pmc/articles/PMC3051707/ /pubmed/21522962 http://dx.doi.org/10.1107/S1600536810053730 Text en © Ren et al. 2011 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Ren, Guo-Bin
Hong, Ming-Huang
Zhong, Jia-Liang
Yi, Dong-Xu
Xu, Le-Hui
2-{[3-Methyl-4-(2,2,2-trifluoro­eth­oxy)pyridin-2-yl]methyl­sulfan­yl}-1H-benzimidazole monohydrate
title 2-{[3-Methyl-4-(2,2,2-trifluoro­eth­oxy)pyridin-2-yl]methyl­sulfan­yl}-1H-benzimidazole monohydrate
title_full 2-{[3-Methyl-4-(2,2,2-trifluoro­eth­oxy)pyridin-2-yl]methyl­sulfan­yl}-1H-benzimidazole monohydrate
title_fullStr 2-{[3-Methyl-4-(2,2,2-trifluoro­eth­oxy)pyridin-2-yl]methyl­sulfan­yl}-1H-benzimidazole monohydrate
title_full_unstemmed 2-{[3-Methyl-4-(2,2,2-trifluoro­eth­oxy)pyridin-2-yl]methyl­sulfan­yl}-1H-benzimidazole monohydrate
title_short 2-{[3-Methyl-4-(2,2,2-trifluoro­eth­oxy)pyridin-2-yl]methyl­sulfan­yl}-1H-benzimidazole monohydrate
title_sort 2-{[3-methyl-4-(2,2,2-trifluoro­eth­oxy)pyridin-2-yl]methyl­sulfan­yl}-1h-benzimidazole monohydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051707/
https://www.ncbi.nlm.nih.gov/pubmed/21522962
http://dx.doi.org/10.1107/S1600536810053730
work_keys_str_mv AT renguobin 23methyl4222trifluoroethoxypyridin2ylmethylsulfanyl1hbenzimidazolemonohydrate
AT hongminghuang 23methyl4222trifluoroethoxypyridin2ylmethylsulfanyl1hbenzimidazolemonohydrate
AT zhongjialiang 23methyl4222trifluoroethoxypyridin2ylmethylsulfanyl1hbenzimidazolemonohydrate
AT yidongxu 23methyl4222trifluoroethoxypyridin2ylmethylsulfanyl1hbenzimidazolemonohydrate
AT xulehui 23methyl4222trifluoroethoxypyridin2ylmethylsulfanyl1hbenzimidazolemonohydrate