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Crystal structure of febuxostat-acetic acid (1/1).

ABSTRACT: The asymmetric unit of the title compound [systematic name: 2-(3-cyano-4-iso-butyl-oxyphen-yl)-4-methyl-thia-zole-5-carb-oxy-lic acid-acetic acid (1/1)], C16H16N2O3S·CH3COOH, contains a febuxostat mol-ecule and an acetic acid mol-ecule. In the febuxostat mol-ecule, the thia-zole ring is nearly coplanar with the benzene ring [dihedral angle = 3.24?(2)°]. In the crystal, the febuxostat and acetic acid mol-ecules are linked by O-H?O, O-H?N hydrogen bonds and weak C-H?O hydrogen bonds, forming supra-molecular chains propagating along the b-axis direction. ?-? stacking is observed between nearly parallel thia-zole and benzene rings of adjacent mol-ecules; the centroid-to-centroid distances are 3.8064?(17) and 3.9296?(17)?Å.

SUBMITTER: Wu M

PROVIDER: S-EPMC4420075 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature

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Crystal structure of febuxostat-acetic acid (1/1).

Wu Min M Hu Xiu-Rong XR Gu Jian-Ming JM Tang Gu-Ping GP

Acta crystallographica. Section E, Crystallographic communications 20150409 Pt 5

The asymmetric unit of the title compound [systematic name: 2-(3-cyano-4-iso-butyl-oxyphen-yl)-4-methyl-thia-zole-5-carb-oxy-lic acid-acetic acid (1/1)], C16H16N2O3S·CH3COOH, contains a febuxostat mol-ecule and an acetic acid mol-ecule. In the febuxostat mol-ecule, the thia-zole ring is nearly coplanar with the benzene ring [dihedral angle = 3.24 (2)°]. In the crystal, the febuxostat and acetic acid mol-ecules are linked by O-H⋯O, O-H⋯N hydrogen bonds and weak C-H⋯O hydrogen bonds, forming supra ...[more]

PMID: 25995912

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