Crystal and molecular structure of 1,4-epoxy-4-(4-nitrophenylmethyl)-1-phenyl-1H-2,3-benzodioxepin-5(4H)-one

Abstract

The title compound (I), an ozonide, crystallizes in a monoclinic unit cell, space group P2₁/c, with a= 8.205(9), b= 14.585(7), c= 15.925(5)Å, β= 100.05(8)°, and Z= 4. The structure was determined by single crystal X-ray diffraction methods. The phase problem was solved by direct methods and refined by full-matrix least-squares techniques to R 0.052 for 1 150 unique reflections. The five-membered ring is in an epoxide-oxygen pure envelope conformation with C_s symmetry and the six-membered ring of the bicyclic system also has an envelope or half-boat configuration.