Bikas Rahman, Anarjan Parisa Mahboubi, Ng Seik Weng, Tiekink Edward R T
Acta Crystallogr Sect E Struct Rep Online. 2012 Jan;68(Pt 1):o193. doi: 10.1107/S1600536811053268. Epub 2011 Dec 21.
The mol-ecule of the title compound, C(15)H(14)N(4)O(3), is completed by the application of crystallographic twofold symmetry, with the carbonyl group lying on the rotation axis. The mol-ecule is close to planar: the greatest deviation of a torsion angle from 0° is 7.3 (2)° about the bond linking the phenol ring to the rest of the mol-ecule. An intra-molecular O-H⋯N(imine) hydrogen bond is formed in each half of the mol-ecule. The carbonyl O atom is anti with respect to the amine H atoms and this allows for the formation of N-H⋯O(hydrox-yl) hydrogen bonds in the crystal, which results in supra-molecular layers lying parallel to (100).
标题化合物C(15)H(14)N(4)O(3)的分子通过晶体学二重对称性得以完整,羰基位于旋转轴上。该分子近乎平面:扭转角与0°的最大偏差是围绕连接酚环与分子其余部分的键为7.3 (2)°。在分子的每一半中均形成了分子内O-H⋯N(亚胺)氢键。羰基O原子相对于胺H原子呈反式,这使得晶体中形成N-H⋯O(羟基)氢键,从而导致超分子层平行于(100)面排列。