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

Acta Crystallographica Section E: Crystallographic Communications

Tang, G.-P.¹  Hu, X.-R.¹  Gu, J.-M.¹  Wu, M.¹ 

[1] Chemistry Department, Zhejiang University, Hangzhou, Zhejiang 310028, People's Republic of China

关键词: CRYSTAL STRUCTURE;    FEBUXOSTAT;    ACETIC ACID;    CO-CRYSTAL;    HYDROGEN BONDING;    [PI]-[PI] STACKING;   

DOI  :  10.1107/S2056989015005708

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The asymmetric unit of the title compound [systematic name: 2-(3-cyano-4-iso­butyl­oxyphen­yl)-4-methyl­thia­zole-5-carb­oxy­lic acid–acetic acid (1/1)], C16H16N2O3S·CH3COOH, 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.

【 授权许可】

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