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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...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2011
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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 |
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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 |
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