Crystal structure of 2α,3α-epithio-5α-androstan-17β-yl p-bromobenzoate

Abstract

The crystal structure of the title compound (I) has been determined by three-dimensional X-ray analysis from diffractometer data. Crystals are orthorhombic, a= 18·924 ± 0·003, b= 7·099 ± 0·002, c= 17·825 ± 0·003 Å, Z= 4, space group P2₁2₁2₁. The structure was solved by the programme SEARCHER, for automatic heavy-atom analysis, and refined by block-diagonal least-squares calculations to a final R of 0·073 for 1172 independent observed reflexions. Hydrogen atoms were located from a difference-Fourier synthesis. Rings B and C of the steroid skeleton have the chair and rings A and D the half-chair conformation. The absolute configuration was determined by the anomalous dispersion method.