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(E)-2-(2-{5-[(2-乙酰氧基-乙基)(甲基)氨基]-噻吩-2-基}乙烯基)-3-甲基苯并噻唑碘化物一水合物的晶体结构

Crystal structure of (E)-2-(2-{5-[(2-acet-oxy-eth-yl)(meth-yl)amino]-thio-phen-2-yl}vin-yl)-3-methyl-benzo-thia-zolium iodide monohydrate.

作者信息

Sun Xian-Shun, Wang Ming-Ming, Li Dan-Dan

机构信息

Department of Chemistry, Anhui University, Hefei 230039, People's Republic of China ; Key Laboratory of Functional Inorganic Materials Chemistry, Hefei 230039, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 Sep 13;70(Pt 10):o1104-5. doi: 10.1107/S1600536814020121. eCollection 2014 Oct 1.

Abstract

In the cation of the title hydrated salt, C19H21N2O2S2 (+)·I(-)·H2O, the benzo-thia-zolium ring system is approximately planar [maximum deviation = 0.0251 (15) Å], and it makes a small dihedral angle of 1.16 (18)° with the plane of the thio-phene ring. In the crystal, the cations, anions and crystalline water mol-ecules are linked by classical O-H⋯O, O-H⋯I and weak C-H⋯O hydrogn bonds, forming a three-dimensional supra-molecular network. π-π stacking is observed between parallel thia-zole rings of adjacent cations [centroid-centroid distance = 3.5945 (16) Å].

摘要

在标题水合盐C19H21N2O2S2(+)·I(-)·H2O的阳离子中,苯并噻唑鎓环系统近似平面[最大偏差 = 0.0251 (15) Å],并且它与噻吩环平面形成1.16 (18)°的小二面角。在晶体中,阳离子、阴离子和结晶水分子通过经典的O-H⋯O、O-H⋯I和弱的C-H⋯O氢键相连,形成三维超分子网络。在相邻阳离子的平行噻唑环之间观察到π-π堆积[质心-质心距离 = 3.5945 (16) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6d3f/4257210/3c08ff468f06/e-70-o1104-fig1.jpg

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