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5-[4-(1H-咪唑-1-基)苯基]-2H-四唑二水合物

5-[4-(1H-Imidazol-1-yl)phen-yl]-2H-tetra-zole dihydrate.

作者信息

Zhang Yan-Hua, Tian Da-Min

机构信息

Department of Chemistry and Chemical Engineering, Henan University of Urban Construction, Pingdingshan, Henan, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1537. doi: 10.1107/S1600536811019647. Epub 2011 May 28.

Abstract

In the title compound, C(10)H(8)N(6)·2H(2)O, the central aromatic ring makes dihedral angles of 23.59 (15) and 16.99 (16)° with the terminal imidazole and tetra-zole rings, respectively, which are themselves almost coplanar [dihedral angle = 6.61 (18)°]. Two H atoms of the two water mol-ecules are half occupied. In the crystal packing, weak inter-molecular O-H⋯N, O-H⋯O and N-H⋯N hydrogen bonds and π-π stacking inter-actions [centroid-centroid distances of 3.73 (4) Å between benzene rings and 3.66 (3) Å between imidazole and tetra-zole rings] are observed.

摘要

在标题化合物C₁₀H₈N₆·2H₂O中,中心芳环与末端咪唑环和四唑环的二面角分别为23.59 (15)°和16.99 (16)°,而这两个环本身几乎共面[二面角 = 6.61 (18)°]。两个水分子中的两个H原子为半占据状态。在晶体堆积中,观察到弱的分子间O—H⋯N、O—H⋯O和N—H⋯N氢键以及π–π堆积相互作用[苯环之间的质心–质心距离为3.73 (4) Å,咪唑环与四唑环之间的质心–质心距离为3.66 (3) Å]。

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