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Dabigatran etexilate tetrahydrate
In the title compound, C(34)H(41)N(7)O(5)·4H(2)O (systematic name: ethyl 3-{[2-({4-[(Z)-amino(hexyloxycarbonylimino)methyl]anilino}methyl)-1-methylbenzimidazole-5-carbonyl]pyridin-2-ylamino}propanoate tetrahydrate), the benzene and pyridine rings form dihedral angles of 5.4 (1) and 43.8...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3588980/ https://www.ncbi.nlm.nih.gov/pubmed/23476216 http://dx.doi.org/10.1107/S1600536812046673 |
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author | Liu, Hong-Qiang Zhang, Wei-Guang Cai, Zhi-Qiang Xu, Wei-Ren Shen, Xiu-Ping |
author_facet | Liu, Hong-Qiang Zhang, Wei-Guang Cai, Zhi-Qiang Xu, Wei-Ren Shen, Xiu-Ping |
author_sort | Liu, Hong-Qiang |
collection | PubMed |
description | In the title compound, C(34)H(41)N(7)O(5)·4H(2)O (systematic name: ethyl 3-{[2-({4-[(Z)-amino(hexyloxycarbonylimino)methyl]anilino}methyl)-1-methylbenzimidazole-5-carbonyl]pyridin-2-ylamino}propanoate tetrahydrate), the benzene and pyridine rings form dihedral angles of 5.4 (1) and 43.8 (1)°, respectively, with the benzimidazole mean plane. The terminal butyl group is disordered over two conformations in a 0.756 (10):0.244 (10) ratio. There is an intramolecular N—H⋯O hydrogen bond present. In the crystal, the water molecules are involved in the formation of O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds, which link the components into layers parallel to the ab plane. |
format | Online Article Text |
id | pubmed-3588980 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-35889802013-03-08 Dabigatran etexilate tetrahydrate Liu, Hong-Qiang Zhang, Wei-Guang Cai, Zhi-Qiang Xu, Wei-Ren Shen, Xiu-Ping Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(34)H(41)N(7)O(5)·4H(2)O (systematic name: ethyl 3-{[2-({4-[(Z)-amino(hexyloxycarbonylimino)methyl]anilino}methyl)-1-methylbenzimidazole-5-carbonyl]pyridin-2-ylamino}propanoate tetrahydrate), the benzene and pyridine rings form dihedral angles of 5.4 (1) and 43.8 (1)°, respectively, with the benzimidazole mean plane. The terminal butyl group is disordered over two conformations in a 0.756 (10):0.244 (10) ratio. There is an intramolecular N—H⋯O hydrogen bond present. In the crystal, the water molecules are involved in the formation of O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds, which link the components into layers parallel to the ab plane. International Union of Crystallography 2012-11-17 /pmc/articles/PMC3588980/ /pubmed/23476216 http://dx.doi.org/10.1107/S1600536812046673 Text en © Liu et al. 2012 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 Liu, Hong-Qiang Zhang, Wei-Guang Cai, Zhi-Qiang Xu, Wei-Ren Shen, Xiu-Ping Dabigatran etexilate tetrahydrate |
title | Dabigatran etexilate tetrahydrate |
title_full | Dabigatran etexilate tetrahydrate |
title_fullStr | Dabigatran etexilate tetrahydrate |
title_full_unstemmed | Dabigatran etexilate tetrahydrate |
title_short | Dabigatran etexilate tetrahydrate |
title_sort | dabigatran etexilate tetrahydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3588980/ https://www.ncbi.nlm.nih.gov/pubmed/23476216 http://dx.doi.org/10.1107/S1600536812046673 |
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