Crystal structure of 2α,3α-epithio-5α-androst-6-en-17β-yl p-bromobenzoate

Abstract

The crystal structue of the title compound (II) has been determined by three-dimensional X-ray analysis from diffractometer data. Crystals are orthorthombic, a= 18.796 ± 0.003, b= 9.657 ± 0.002, c= 12.773 ± 0.003 Å, Z= 4, space group P2₁2₁2₁. The structure was solved by the program SEARCHER, for automatic heavy-atom analysis, and refined by full-matrix least-squares calculations to a final R of 0.083 for 1 273 independently observed reflections. Hydrogen atoms were located from a difference-Fourier synthesis. The absolute configuration was determined by the anomalous dispersion method. All the ring junctions are trans, trans. Rings A and B of the steroid skeleton have a half-chair, and ring C a chair conformation. The cyclopentane ring D has a distorted C(13) envelope conformation.