title: The molecular structure of (+/-)- 7 alpha, 8 beta-dihydroxy-7,8-dihydrobenzo[a]pyrene, an early metabolite of benzo[a]pyrene.
abstract: The molecular structure of (+/-)-7 alpha, 8 beta-dihydroxy-7,8-dihydrobenzo[a]pyrene has been determined by X-ray crystallographic methods. The analysis has shown that the two hydroxyl groups are trans to each other and di-equatorial to the ring. The dihydrobenzene group adopts a distorted half-chair pucker. Trends in several bond distances indicate reactive points in the molecule.
mesh_terms: D001580:Benzopyrenes / Q000378:metabolism; D001711:Biotransformation; D004101:Dihydroxydihydrobenzopyrenes; D008958:Models, Molecular; D008968:Molecular Conformation; D014961:X-Ray Diffraction
chemical_list: D001580:Benzopyrenes; D004101:Dihydroxydihydrobenzopyrenes; C017228:benzo(a)pyrene 7,8-dihydrodiol