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N-(2,4-二氟苯基)-5-甲基-1,2-恶唑-4-甲酰胺半水合物

N-(2,4-Difluoro-phen-yl)-5-methyl-1,2-oxazole-4-carboxamide hemihydrate.

作者信息

Yu Jian-Guang, Zhu Hai-Xi, Qiu Jiang-Kai, Wang De-Cai, Xu Hong

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Aug 1;68(Pt 8):o2325. doi: 10.1107/S1600536812029431. Epub 2012 Jul 4.

Abstract

In the title compound, C(11)H(8)F(2)N(2)O(2)·0.5H(2)O, the dihedral angle between the benzene and isoxazole rings is 8.08 (3)°. In the crystal, the components are linked by O-H⋯N and N-H⋯O hydrogen bonds, in which the water mol-ecule acts as both a donor and an acceptor, into a tape with an R(4) (4)(16) graph-set motif along the a axis. The water mol-ecule is located on a twofold rotation axis. The methyl H atoms were treated as disordered groups over two sites with a refined site-occupancy ratio of 0.48 (6):0.52 (6).

摘要

在标题化合物C₁₁H₈F₂N₂O₂·0.5H₂O中,苯环与异恶唑环之间的二面角为8.08 (3)°。在晶体中,各组分通过O—H⋯N和N—H⋯O氢键相连,其中水分子既作为供体又作为受体,沿a轴形成具有R(4) (4)(16) 图集 motif的带状结构。水分子位于二重旋转轴上。甲基H原子被视为在两个位置上无序的基团,精修后的位点占有率为0.48 (6):0.52 (6)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5a4d/3414190/8cbca7ad96b6/e-68-o2325-fig1.jpg

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