5-（1H-四唑-5-基）-1H-吲哚一水合物
5-(1H-Tetra-zol-5-yl)-1H-indole monohydrate.
作者信息
Cai Xing-Wei, Lu Hong-Fei, Zhou Zhen
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1554. doi: 10.1107/S1600536811018575. Epub 2011 May 28.
In the title compound, C(9)H(7)N(5)·H(2)O, the inter-planar angles between the benzene and tetra-zole rings and between the benzene and imidazole rings are 8.71 (3) and 1.32 (2)°, respectively. In the crystal, strong N-H⋯N hydrogen bonds link the organic 5-(1H-tetra-zol-5-yl)-1H-indole mol-ecules into chains extended along the b axis. The chains are further inter-connected into layers parallel to (100) via strong O-H⋯N and N-H⋯O hydrogen bonds. Furthermore, the layers are inter-connected via strong O-H⋯N hydrogen bonds. Moreover, cohesion between the layers is provided by the π-π inter-actions between the imidazole, tetra-zole and benzene rings with centroid-centroid distances of 3.766 (2), 3.832 (2) and 3.733 (2) Å.
在标题化合物C₉H₇N₅·H₂O中，苯环与四唑环之间以及苯环与咪唑环之间的面间角分别为8.71 (3)°和1.32 (2)°。在晶体中，强N - H⋯N氢键将有机的5-(1H - 四唑 - 5 - 基)-1H - 吲哚分子连接成沿b轴延伸的链。这些链通过强O - H⋯N和N - H⋯O氢键进一步相互连接成平行于(100)的层。此外，这些层通过强O - H⋯N氢键相互连接。而且，层与层之间的内聚力由咪唑环、四唑环和苯环之间的π - π相互作用提供，其质心 - 质心距离分别为3.766 (2)、3.832 (2)和3.733 (2) Å。
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