反式-1,2-双[5-(2,5-二甲基苯基)(口恶)唑-2-基]-环丙烷的晶体结构与构象

The Crystal Structure and Conformation of trans-1,2-Bis[5-(2,5-dimethyIphenyl )oxazol-2-yl]cyclopropane

合成了标题化合物并测定其晶体结构.晶体属P2_1/c空间群,a=1.3465(2)nm,b=0.8021(1)nm,c=1.9277(37)nm;β=105.99(1)°,Z=4.分子力学法计算与测定结果一致,环丙烷环与噁唑环间呈g式构象,与噁唑环π体系间有共轭效应,讨论了构象对紫外光谱的影响.

Trans-1,2-bis[5-(2,5-dimethylphenyl)oxazol-2-yl]cyclopropane was synthesized and its crystal structure was determined by X-ray crystallographic method.The crystal is monoclinic,space group P21/c with unit cell dimentions a=1.3465(2)nm,b=0.8021(1)nm,c=l.9277(37)nm;β=105.99(1)°V=2.001(1)nm3 and Z=4.The calculation of molecular mechanics force field(MMS program)provided the structure and conformation of the title compound,which are in good agreement with the results from X-ray determination.The oxazole rings and cyclopropane ring are arranged in a stable gauche conformation with the dihedral angles of 86.04° and 73.26°,which leads to a better conjugation between them.Besides,the relationship between the conformation and UV spectra of POCOP system is discussed.