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Crystal structure of febuxostat–acetic acid (1/1)

The asymmetric unit of the title compound [systematic name: 2-(3-cyano-4-iso­butyl­oxyphen­yl)-4-methyl­thia­zole-5-carb­oxy­lic acid–acetic acid (1/1)], C(16)H(16)N(2)O(3)S·CH(3)COOH, contains a febuxostat mol­ecule and an acetic acid mol­ecule. In the febuxostat mol­ecule, the thia­zole ring is ne...

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Autores principales: Wu, Min, Hu, Xiu-Rong, Gu, Jian-Ming, Tang, Gu-Ping
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420075/
https://www.ncbi.nlm.nih.gov/pubmed/25995912
http://dx.doi.org/10.1107/S2056989015005708
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author Wu, Min
Hu, Xiu-Rong
Gu, Jian-Ming
Tang, Gu-Ping
author_facet Wu, Min
Hu, Xiu-Rong
Gu, Jian-Ming
Tang, Gu-Ping
author_sort Wu, Min
collection PubMed
description The asymmetric unit of the title compound [systematic name: 2-(3-cyano-4-iso­butyl­oxyphen­yl)-4-methyl­thia­zole-5-carb­oxy­lic acid–acetic acid (1/1)], C(16)H(16)N(2)O(3)S·CH(3)COOH, contains a febuxostat mol­ecule and an acetic acid mol­ecule. In the febuxostat mol­ecule, the thia­zole ring is nearly coplanar with the benzene ring [dihedral angle = 3.24 (2)°]. In the crystal, the febuxostat and acetic acid mol­ecules are linked by O—H⋯O, O—H⋯N hydrogen bonds and weak C—H⋯O hydrogen bonds, forming supra­molecular chains propagating along the b-axis direction. π–π stacking is observed between nearly parallel thia­zole and benzene rings of adjacent mol­ecules; the centroid-to-centroid distances are 3.8064 (17) and 3.9296 (17) Å.
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spelling pubmed-44200752015-05-20 Crystal structure of febuxostat–acetic acid (1/1) Wu, Min Hu, Xiu-Rong Gu, Jian-Ming Tang, Gu-Ping Acta Crystallogr E Crystallogr Commun Data Reports The asymmetric unit of the title compound [systematic name: 2-(3-cyano-4-iso­butyl­oxyphen­yl)-4-methyl­thia­zole-5-carb­oxy­lic acid–acetic acid (1/1)], C(16)H(16)N(2)O(3)S·CH(3)COOH, contains a febuxostat mol­ecule and an acetic acid mol­ecule. In the febuxostat mol­ecule, the thia­zole ring is nearly coplanar with the benzene ring [dihedral angle = 3.24 (2)°]. In the crystal, the febuxostat and acetic acid mol­ecules are linked by O—H⋯O, O—H⋯N hydrogen bonds and weak C—H⋯O hydrogen bonds, forming supra­molecular chains propagating along the b-axis direction. π–π stacking is observed between nearly parallel thia­zole and benzene rings of adjacent mol­ecules; the centroid-to-centroid distances are 3.8064 (17) and 3.9296 (17) Å. International Union of Crystallography 2015-04-09 /pmc/articles/PMC4420075/ /pubmed/25995912 http://dx.doi.org/10.1107/S2056989015005708 Text en © Wu et al. 2015 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 Data Reports
Wu, Min
Hu, Xiu-Rong
Gu, Jian-Ming
Tang, Gu-Ping
Crystal structure of febuxostat–acetic acid (1/1)
title Crystal structure of febuxostat–acetic acid (1/1)
title_full Crystal structure of febuxostat–acetic acid (1/1)
title_fullStr Crystal structure of febuxostat–acetic acid (1/1)
title_full_unstemmed Crystal structure of febuxostat–acetic acid (1/1)
title_short Crystal structure of febuxostat–acetic acid (1/1)
title_sort crystal structure of febuxostat–acetic acid (1/1)
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420075/
https://www.ncbi.nlm.nih.gov/pubmed/25995912
http://dx.doi.org/10.1107/S2056989015005708
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