Crystal and molecular structure of 5,7-dimethyl-2-phenylcyclopent[cd]-azulene

Abstract

The crystal structure of 5,7-dimethyl-2-phenylcyclopent[cd]azulene has been determined from single-crystal X-ray diffraction data. The crystals are monoclinic, space group P2₁/c with Z= 4 in a unit cell of dimensions a= 10·38, b= 10·24, c= 13·04 Å, β= 97·0°. The structure was determined by the symbolic addition method and refined to R= 0·095. The molecule is nearly planar. The angle between the phenyl group and the five-membered ring of the polycyclic system is 5·8°. The bond lengths agree satisfactorily with those computed by the SCF method.