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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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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. |
format | Online Article Text |
id | pubmed-4420075 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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