Fun Hoong-Kun, Chantrapromma Suchada, Nilwanna Boonlerd, Kobkeatthawin Thawanrat
Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o2144-5. doi: 10.1107/S1600536812026979. Epub 2012 Jun 20.
There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C(15)H(14)N(4)O(5), with different conformations for the meth-oxy groups. The mol-ecules are both slightly twisted, the dihedral angles between two benzene rings being 8.37 (18)° in one and 7.31 (18)° in the other. In both mol-ecules, the two nitro groups are essentially coplanar with their bound benzene ring, with the r.m.s. deviation of the dinitro-benzene plane being 0.0310 (3) Å in one mol-ecule and 0.0650 (3) Å in the other. In each mol-ecule, an intra-molecular N-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions and stacked along the a axis through π-π inter-actions, with centroid-centroid distances of 3.651 (2) and 3.721 (2) Å. The crystal studied was a non-merohedral twin with a refined minor component of 20.1 (3)%.
标题化合物C(15)H(14)N(4)O(5)的不对称单元中有两个晶体学独立的分子,甲氧基具有不同的构象。两个分子均略有扭曲,两个苯环之间的二面角在一个分子中为8.37 (18)°,在另一个分子中为7.31 (18)°。在两个分子中,两个硝基与其相连的苯环基本共面,在一个分子中,二硝基苯平面的均方根偏差为0.0310 (3) Å,在另一个分子中为0.0650 (3) Å。在每个分子中,分子内N-H⋯O氢键形成一个S(6)环 motif。在晶体中,分子通过弱C-H⋯O相互作用连接,并通过π-π相互作用沿a轴堆积,质心间距为3.651 (2) 和3.721 (2) Å。所研究的晶体为非镜像孪晶,细化后的次要组分为20.1 (3)%。