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

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

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

机译：非布索坦-乙酸（1/1）的晶体结构

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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.

机译：标题化合物的不对称单元[系统名称：2-（3-氰基-4-异丁氧基苯基）-4-甲基噻唑-5-羧酸-乙酸（1/1）] C16H16N2O3S·CH3COOH包含非布索坦分子和醋酸分子。在非布索坦分子中，噻唑环与苯环几乎共面[二面角= 3.24（2）°]。在晶体中，非布索坦和乙酸分子通过OH-OH，OH-NH氢键和弱CH-OH氢键连接，形成沿b轴方向传播的超分子链。在几乎平行的噻唑和相邻分子的苯环之间观察到π-π堆积;质心到质心的距离为3.8064（17）和3.9296（17）Å。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2015年第5期|共页
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Wu M.; Hu X.-R.; Gu J.-M.; Tang G.-P.;
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1. Crystal structure of febuxostat–acetic acid (1/1) [J] . Wu M., Hu X.-R., Gu J.-M., Acta Crystallographica Section E: Crystallographic Communications . 2015,第5期

机译：非布索坦-乙酸（1/1）的晶体结构
2. Crystal structure of febuxostat–acetic acid (1/1) [J] . Wu M., Hu X.-R., Gu J.-M., Acta Crystallographica Section E: Crystallographic Communications . 2015,第5期

机译：非布索坦-乙酸（1/1）的晶体结构
3. Two-dimensional hydrogen-bonded polymers in the crystal structures of the ammonium salts of phenoxyacetic acid, (4-fluorophenoxy)acetic acid and (4-chloro-2-methylphenoxy)acetic acid [J] . Smith G. Acta Crystallographica Section E: Crystallographic Communications . 2014,第12期

机译：苯氧基乙酸，（4-氟苯氧基）乙酸和（4-氯-2-甲基苯氧基）乙酸铵盐的晶体结构中的二维氢键聚合物
4. Crystal Growth, Structure analysis and Characterisation of 2 - (1,3 - dioxoisoindolin - 2 - yl) Acetic Acid Single Crystal [C] . R. Siva Sankari, Rajesh Narayana Perumal DAE Solid State Physics Symposium . 2014

机译：2 - （1,3 - 二氧代吲哚嗪 - 2 - 2 - 2 - 2-基）乙酸单晶的晶体生长，结构分析及表征
5. PROPIONIC AND ACETIC ACIDS FERMENTATION USING PROPIONIBACTERIUM ACIDI-PROPIONICI IN BATCH AND CONTINUOUS CULTURE. [D] . NAJAFPOUR-DARZI, GHASEM. 1983

机译：分批和连续培养中使用丙酸丙酸丙酸发酵丙酸和乙酸。
6. Two-dimensional hydrogen-bonded polymers in the crystal structures of the ammonium salts of phenoxyacetic acid (4-fluorophenoxy)acetic acid and (4-chloro-2-methylphenoxy)acetic acid [O] . Graham Smith 2014

机译：苯氧基乙酸（4-氟氧基）乙酸和（4-氯-2-甲基氧基）乙酸的铵盐晶体结构中的二维氢键聚合物
7. Two-dimensional hydrogen-bonded polymers in the crystal structures of the ammonium salts of phenoxyacetic acid, (4-fluorophenoxy)acetic acid and (4-chloro-2-methylphenoxy)acetic acid [O] . Graham Smith 2014

机译：在苯氧基乙酸，（4-氟苯氧基）乙酸和（4-氯-2-甲基苯氧基）乙酸铵盐的晶体结构中的二维氢键聚合物
8. Decomposition of Acetic Acid Monomer, Acetic Acid Dimer, and Acetic Anhydride on Ni(111) [R] . Schoofs, G. R., Benziger, J. B. 1984

机译：Ni（111）上乙酸单体，乙酸二聚体和乙酸酐的分解

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

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