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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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Detalles Bibliográficos
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
Descripción
Sumario: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.