Crystal structure of 2α,3α-epithio-5α-androstan-17β-ol (R)-S-oxide

Abstract

The crystal structure of the title compound (I) has been determined by three-dimensional X-ray analysis from diffractometer data. Crystals are othorhombic, a= 22.806(5), b= 6.276(2), c= 11.978(3)Å, Z= 4, space group P2₁2₁2₁. The structure was solved by the heavy atom method and refined by full-matrix least-squares calculations to R of 0.057 for 2 065 independently observed reflections. Hydrogen atoms were located from a difference-Fourier synthesis. All the ring junctions are trans,trans. Rings B and C of the steroid skeleton have regular chair and rings A and D have distorted half-chair conformation.