Liu Yong-Hong, Sun Gui-You, Liu Jian-Feng, Ye Jun, Liu Xiao-Lan
Acta Crystallogr Sect E Struct Rep Online. 2008 Jul 26;64(Pt 8):o1608. doi: 10.1107/S160053680802312X.
The mol-ecule of the title compound, C(11)H(11)N(3)O(5), exists as the E isomer as it is stabilized by an intra-molecular hydrogen bond. Except for the methyl H atoms, all atoms lie in special positions on a mirror plane and form a large conjugated system; the methyl H atoms are disordered about the mirror plane. In the crystalline state, bifurcated intra- and inter-molecular N-H⋯O hydrogen bonds and four inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into large perfectly planar sheets. Along the c axis, the N-N bond center approaches the phenyl-ring centroids of its neighbouring mol-ecules above and below to give π-π overlap (at a distance of ca 3.57 Å), thus fusing the mol-ecules into a three-dimensional framework.
标题化合物C(11)H(11)N(3)O(5)的分子以E异构体形式存在,因为它通过分子内氢键得以稳定。除甲基氢原子外,所有原子都位于镜面上的特殊位置,并形成一个大的共轭体系;甲基氢原子在镜面周围无序分布。在晶体状态下,分子内和分子间的N-H⋯O分叉氢键以及四个分子间C-H⋯O氢键将分子连接成大的完美平面片层。沿着c轴,N-N键中心接近其上下相邻分子的苯环质心,形成π-π重叠(距离约为3.57 Å),从而将分子融合成三维框架。