Crystal structure of 3β-acetoxy-pregna-5,16-dien-20-one (16 DPA)

The title compound, 3β-acetoxy-pregna-5,16-dien-20-one, C 23H32O3, has been synthesized by acetylation followed by oxidation of diosgenin and its crystal structure has been solved from single crystal X-ray diffraction data. The compound crystallizes into orthorhombic space group P212121 with unit cell parameters: a = 6.031(4) Å, b = 12.481(2) Å, c = 27.162(5) Å, Z = 4. The crystal structure has been refined to R = 0.0597 for 1291 observed reflections. Rings A and C of the compound are in chair conformation whereas ring B is in half-chair conformation. Ring D is in envelop conformation. The A/B ring junction is quasi-trans, while ring systems B/C and C/D are trans fused about the C8-C9 and C13-C14 bonds, respectively. The steroid nucleus has a small twist, as shown by the C19-C10⋯C13-C18 pseudo-torsion angle of 9.5°. The crystal packing is determined by a pair of weak C-H⋯O hydrogen bonds in addition to van der Waals interactions. © 2006 Springer Science+Business Media, Inc.