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2-{[3-甲基-4-(2,2,2-三氟乙氧基)吡啶-2-基]甲基硫基}-1H-苯并咪唑一水合物

2-{[3-Methyl-4-(2,2,2-trifluoro-eth-oxy)pyridin-2-yl]methyl-sulfan-yl}-1H-benzimidazole monohydrate.

作者信息

Ren Guo-Bin, Hong Ming-Huang, Zhong Jia-Liang, Yi Dong-Xu, Xu Le-Hui

机构信息

Pharmaceutical Crystal Engineering Research Group, Shanghai Institute of Pharmaceutical Industry, 1320 Beijing Road (West), Shanghai 200040, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jan 8;67(Pt 2):o270. doi: 10.1107/S1600536810053730.

Abstract

The asymmetric unit of the title compound, C(16)H(14)F(3)N(3)OS·H(2)O, contains two independent mol-ecules (A and B) and two water mol-ecules, one of which is disordered over two positions in a 0.790 (8):0.210 (8) ratio. The mol-ecular conformations are close, the benzimidazole mean plane and pyridine ring forming dihedral angles of 1.8 (3) and 0.1 (2)° in mol-ecules A and B, respectively. The water mol-ecules are involved in formation of two independent hydrogen-bonded chains via N-H⋯O and O-H⋯N hydrogen bonds. Chains propagating along the a axis are formed by mol-ecule A and one independent water mol-ecule, while chains propagating along the b axis are formed by mol-ecule B and the other independent water mol-ecule. The crystal packing exhibits π-π inter-actions, as indicated by short distances of 3.607 (3) and 3.701 (3) Å between the centroids of the imidazole and pyridine rings of neighbouring mol-ecules.

摘要

标题化合物C(16)H(14)F(3)N(3)OS·H(2)O的不对称单元包含两个独立分子(A和B)以及两个水分子,其中一个水分子在两个位置上无序,比例为0.790 (8):0.210 (8)。分子构象相近,在分子A和B中,苯并咪唑平均平面与吡啶环形成的二面角分别为1.8 (3)°和0.1 (2)°。水分子通过N-H⋯O和O-H⋯N氢键参与形成两条独立的氢键链。沿a轴延伸的链由分子A和一个独立水分子形成,而沿b轴延伸的链由分子B和另一个独立水分子形成。晶体堆积呈现出π-π相互作用,相邻分子的咪唑环和吡啶环质心之间的短距离分别为3.607 (3) Å和3.701 (3) Å,表明了这一点。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ebb2/3051707/c72943779f9a/e-67-0o270-fig1.jpg

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