1,l,l-三-(对硝基苯基氧甲基)丙烷的合成及晶体结构

采用1,1,1-三(羟甲基)丙烷与苯磺酰氯反应,得到中间产物1,1,1-三(苯磺酰基氧甲基)丙烷,然后在碱性条件下与对硝基酚反应,生成了目标化合物。本文使用红外光谱、1HNMR和单晶X射线衍射分析等方法对中间产物及目标化合物进行了表征,晶体结构分析表明目标化合物属于三斜晶系,P-1空间群,晶胞参数为:a=0.78731(11),b=1.25683(18),c=1.31155(18)nm,α=97.554(6),β=103.184(5),γ=102.840(6)°,V=1.2091(32)nm3,Z=2,Dc=1.366g/cm3,Mr=497.45,R1=0.0512,wR2=0.1600。化合物分子通过氢键、π-π堆积等弱相互作用形成了一种2D超分子层状结构。

Synthesis and crystal structure of 1,l,l-tris-(p-nitrophenyloxymethy1)propane

The intermediate 1,l,l-tris-(benzenesulfonyloxymethy1)propane was obtained from the reaction of 1,1,1-tri(hydroxymethyl)propane with benzenesulfonyl chloride,then it reacted with p-nitrophenol under alkaline conditions,produced the target compound.The intermediates and target compound have been characterized by IR spectrums,1H NMR and single crystal X-ray diffraction analysis.It shows that the target compound crystal belongs to triclinic system,the space group is P-1,with the crystal cell parameters a=0.78731(11),b=1.25683(18),c=1.31155(18)nm,α=97.554(6),β=103.184(5),γ=102.840(6)°,V=1.2091(32)nm3,Z=2,Dc=1.366g/cm3,Mr=497.45,R1 =0.0512,wR2=0.1600.A two-dimensional supramolecular layer architectures of title compound have been formed via the hydrogen bondings and π-π stacking interactions(CCDC:848867).