3,6-二甲基-9-对硝基苯基1,8-二氧代-2,7,10-三氧杂蒽的合成和晶体结构

Synthesis and Crystal Structure of 3,6- Dimethyl-9(4-nitrophenyl)-1,8-oxo-2,7,10-trioxanthene

标题化合物C19H13NO7 是由对硝基苯甲醛, 6-甲基吡喃酮在微波辐射下反应而得, 反应在五分钟内完成。结构通过单晶 X-射线衍射法测定, 其晶体属单斜晶系,空间群P21/c, a = 10.669(1), b = 11.544(1), c = 14.045(2) ? b = 105.98(1) , V = 1663.0(3) ?, Mr = 367.30, Z = 4, Dc = 1.467g/cm3, l = 0.71073 ? m(MoKa) = 0.114 mm-1, F(000) = 760, R = 0.0380, wR = 0.0944。在分子结构中存在一个大的共轭体系。

The crystal structure of the title compound (C19H13NO7) has been determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P2(1)/c with a = 10.669(1), b = 11.544(1), c = 14.045(2) Angstrom, beta = 105.98(1)degrees, V = 1663.0(3) Angstrom(3), M-r = 367.30, Z = 4, D-c = 1.467 g/cm(3), lambda = 0.71073 Angstrom, mu(MoKalpha) = 0.114 mm(-1) and F(000) = 760. The structure was refined to R = 0.0380 and wR = 0.0944 for 2093 observed reflections with I > 2sigma(I). X-ray analysis reveals that the dihedral angles between planes 1 and 2, 1 and 3, 1 and 4, 2 and 3, 2 and 4, and 3 and 4 are 94.24, 90.66, 96.84, 3.88, 3.30 and 7.11degrees, respectively. There exists a conjugated system in the molecular structure.