2-甲基-3-硝基苯甲醇的制备及单晶结构

摘要

以邻二甲苯为原料,通过硝化、氧化、水解和还原反应得到2-甲基-3-硝基苯甲醇,将其培养得其单晶后用 X-射线衍射表征.2-甲基-3-硝基苯甲醇分子式 C8H9NO3,晶体属单斜晶系,空间群为P21/n,Mr=167.16,晶胞参数:a=13.601(3)?,b=7.8650(16)?,c=15.433(3)?,β=92.73(3)°, V=1649.0(6) ?3,计算晶胞密度为1.347 mg/m3,Z=8,R=0.061,ωR=0.189.两个分子通过氢键连接在一起,两个芳香环形成83.29 (3)°的二面角.%Absrtact: 2-Methyl-3-nitrobenzyl methanol compound was prepared from o-xylene by nitration, oxidation, hydrolysis and reduction. The compound structure was confirmed with X-ray diffraction method. The crystal crystallize in monmclinic system, space group P21/n with C8H9NO3, Mr=167.16, cell parameters: a=13.601(3)?, b=7.865 0(16)?, c=15.433(3)?, β=92.73(3)°, V=1 649.0(6)?3, Dx=1.347 Mg/m3, Z=8, R=0.061, ωR=0.189.In the crystal structure, hydrogen bonds link the molecules into chains. There are two molecules in the asymmetric unit with a dihedral angle of 83.29(3)° between their aromatic rings.