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2-[3-氰基-4-(2-甲基丙氧基)苯基]-4-甲基噻唑-5-羧酸吡啶溶剂化物

2-[3-Cyano-4-(2-methyl-prop-oxy)phen-yl]-4-methyl-thia-zole-5-carboxylic acid pyridine solvate.

作者信息

Zhu Xiong, Wang Yue, Lu Tao

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Oct 3;65(Pt 11):o2603. doi: 10.1107/S1600536809039002.

Abstract

In the title compound, C(16)H(16)N(2)O(3)S·C(5)H(5)N, the benzene and thia-zole rings of the Febuxostat [2-(3-cyano-4-isobut-yloxy)phenyl-4-methyl-5-thia-zolecarboxylic acid] mol-ecule are almost coplanar [dihedral angle = 2.4 (1)°]. The carboxyl group is coplanar with the thia-zole ring [O-C-C-C and O-C-C-S torsion angles of -0.7 (4) and 0.6 (3)°, respectively]. The pyridine mol-ecule of crystallization is linked to the Febuxostat mol-ecule through an O-H⋯N hydrogen bond. A weak π-π stacking inter-action is observed between the benzene ring of the Febuxostat mol-ecule and pyridine mol-ecule, with a centroid-centroid distance of 3.7530 (18) Å.

摘要

在标题化合物C₁₆H₁₆N₂O₃S·C₅H₅N中,非布司他[2-(3-氰基-4-异丁氧基)苯基-4-甲基-5-噻唑羧酸]分子的苯环和噻唑环几乎共面[二面角 = 2.4 (1)°]。羧基与噻唑环共面[O-C-C-C和O-C-C-S扭转角分别为-0.7 (4)°和0.6 (3)°]。结晶的吡啶分子通过O-H⋯N氢键与非布司他分子相连。在非布司他分子的苯环和吡啶分子之间观察到弱的π-π堆积相互作用,质心间距为3.7530 (18) Å。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a9c8/2971045/8bc6f069cc1d/e-65-o2603-fig1.jpg

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