The crystal and molecular structure of 3(p-bromophenyl)phthalide

Abstract

The structure of 3-(p-bromophenyl)phthalide, C₁₄H₉O₂Br, has been silved by trial-and-error methods. The compound crystallizes in the orthorhombic space group Pbca with eight molecules in elementary cell of dimensions a = 6.17, b = 26.95 and c = 14.48 Å. The positional and thermal parameters were refined by the least-squares method to an R value of 0.066 for 549 observed reflexions. The plane of phenyl ring is inclined at an angle of 97°30' to the plane of the fused-ring system. This conformation of the molecule is substantially different from that in the corresponding meso compound. The lactone group in the molecule exhibits the expected structural characteristics. The molecular coordination number in this structure is 10 and the packing coefficient 0.66.