Yin Zhi-Gang, Qian Heng-Yu, Chen Yu-Zhen, Hu Jie
Key Laboratory of Surface and Interface Science of Henan, School of Materials and Chemical Engineering, Zhengzhou University of Light Industry, Zhengzhou 450002, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2008 Oct 22;64(Pt 11):o2149. doi: 10.1107/S1600536808033254.
In the title compound, C(10)H(10)N(4)O(4), the but-2-enal chain is almost planar, the largest deviation from the mean plane being 0.013 (1) Å, and this plane makes a dihedral angle of 9.95 (24)° with the benzene ring,. Of the two nitro groups, one is twisted with respect to the benzene ring, making a dihedral angle of 5.7 (1)°, whereas the other is nearly in the plane of the benzene ring, with a twist angle of only 0.7 (1)°. This difference is related to the occurence of an intra-molecular N-H⋯O hydrogen bond with the O atom of the less twisted nitro group. The NH group is also involved in a weak inter-action with the same O atom of a symmetry-related mol-ecule, thus forming a pseudo inversion dimer.
在标题化合物C(10)H(10)N(4)O(4)中,丁-2-烯醛链几乎是平面的,与平均平面的最大偏差为0.013 (1) Å,并且该平面与苯环形成9.95 (24)°的二面角。在两个硝基中,一个相对于苯环扭转,形成5.7 (1)°的二面角,而另一个几乎在苯环平面内,扭转角仅为0.7 (1)°。这种差异与分子内N-H⋯O氢键与扭转较小的硝基的O原子的存在有关。NH基团还与对称相关分子的同一个O原子存在弱相互作用,从而形成一个假反转二聚体。