Moreno-Fuquen Rodolfo, Mosquera Fabricio, Ellena Javier, Tenorio Juan C, De Simone Carlos A
Departamento de Química - Facultad de Ciencias, Universidad del Valle, Apartado 25360, Santiago de Cali, Colombia.
Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 23;69(Pt 4):o570. doi: 10.1107/S1600536813007332. Print 2013 Apr 1.
In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 63.46 (5)°. The dihedral angles between the benzene ring and its nitro groups are 12.78 (16)° for the first ortho, 28.4 (4) and 17.4 (4)° for the second (disordered) ortho and 3.58 (16)° for the para nitro group. The central ester moiety, -C-(C=O)-O-, is essentially planar (r.m.s. deviation for all non-H atoms = 0.0229 Å) and forms dihedral angles of 7.37 (14)° with the chloro-substituted benzene ring and 69.85 (6)° with the trinitro-substituted benzene ring. One of the nitro groups was refined as disordered over two sets of sites with fixed site occupancies of 0.61 and 0.39. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming a three-dimensional network.
在标题化合物苯甲酸酯衍生物C₁₃H₆ClN₃O₈中,苯环平面形成的二面角为63.46 (5)°。苯环与其硝基之间的二面角,对于第一个邻位硝基为12.78 (16)°,对于第二个(无序的)邻位硝基为28.4 (4)°和17.4 (4)°,对于对位硝基为3.58 (16)°。中心酯部分-C-(C=O)-O-基本呈平面状(所有非氢原子的均方根偏差 = 0.0229 Å),与氯取代苯环形成的二面角为7.37 (14)°,与三硝基取代苯环形成的二面角为69.85 (6)°。其中一个硝基在两组位置上呈无序分布,固定的占位比为0.61和0.39。在晶体中,分子通过弱C-H⋯O氢键相连,形成三维网络。