Molecular structure of (±) 7α,8β-dihydroxy 9β,10β-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene; an X-ray crystallographic study

Abstract

The molecular structure of 7alpha, 8beta-dihydroxy-9beta, 10beta-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene, an ultimate carcinogenic form of benzo[a]pyrene has been determined by X-ray crystallography. The tetrahydrobenzene ring has diequatorial hydroxyl substitutents and a C8 half-chair conformation. The epoxide ring is symmetric and the plane of the epoxide ring is approximately at right angles to the plane of the aromatic system. A variety of other geometric parameters are reported.