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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...

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Autores principales: Liu, Hong-Qiang, Zhang, Wei-Guang, Cai, Zhi-Qiang, Xu, Wei-Ren, Shen, Xiu-Ping
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
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.
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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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