N-[(E)-吗啉-4-基-亚甲基]-1-苯基-1H-1,2,4-三唑-3,5-二胺一水合物
N-[(E)-Morpholin-4-yl-methyl-idene]-1-phenyl-1H-1,2,4-triazole-3,5-diamine monohydrate.
作者信息
Chernyshev V M, Astakhov A V, Ivanov V V, Starikova Z A
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2010 Nov 20;66(Pt 12):o3247-8. doi: 10.1107/S160053681004729X.
Abstract
In the title compound, C(13)H(16)N(6)O·H(2)O, the mean planes of the benzene and 1,2,4-triazole rings form a dihedral angle of 54.80 (5)°. The N atom of the amino group adopts a trigonal-pyramidal configuration. Conjugation in the amidine N=C-N fragment results in sufficient shortening of the formal single bond. In the crystal, inter-molecular N-H⋯O and O-H⋯N hydrogen bonds link mol-ecules into double layers parallel to the bc plane.
摘要
在标题化合物C₁₃H₁₆N₆O·H₂O中，苯环和1,2,4 - 三唑环的平均平面形成54.80 (5)°的二面角。氨基的N原子采用三角锥构型。脒基N = C - N片段中的共轭作用导致形式上单键的充分缩短。在晶体中，分子间的N - H⋯O和O - H⋯N氢键将分子连接成平行于bc平面的双层结构。
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