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

Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (11): 1394.

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

XUE Jie-You, ZHANG Wen-Qin, WANG Ming-Zhen, LI Hui-Jie, GAO Zhen-Heng, LU Xiang-Jun, WANG Hong-Gen, LIN Shao-Fan

Department of Chemistry, Centre Laboratory, Nankai University, Tianjin, 300071

Received:1991-11-18 Revised:1992-05-28 Online:1992-11-24 Published:1992-11-24

Abstract

Abstract: 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.

Key words: Bis (5-substituted phenyloxazol-2-yl) cyclopropane, Crystal structure, Conformation, MMX method, UV spectrum

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XUE Jie-You, ZHANG Wen-Qin, WANG Ming-Zhen, LI Hui-Jie, GAO Zhen-Heng, LU Xiang-Jun, WANG Hong-Gen, LIN Shao-Fan . The Crystal Structure and Conformation of trans-1,2-Bis[5-(2,5-dimethyIphenyl )oxazol-2-yl]cyclopropane[J]. Chem. J. Chinese Universities, 1992, 13(11): 1394.

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

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