Crystal structure of 3β-acetoxy-pregna-5,16-dien-20-one (16 DPA) |
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| Authors: | Pankaj Bandhoria Vivek K. Gupta D. K. Gupta S. M. Jain B. Varghese |
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| Affiliation: | (1) Department of Physics, University of Jammu, Jammu Tawi, 180 006, India;(2) Regional Research Laboratory, Jammu Tawi, 180 001, India;(3) Sophisticated Analytical Instrument Facility, Indian Institute of Technology, Madras, Chennai, 600 036, India |
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| Abstract: | The title compound, 3β-acetoxy-pregna-5,16-dien-20-one, C23H32O3, 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) ?, b = 12.481(2) ?, c = 27.162(5) ?, 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. |
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| Keywords: | Crystal structure steroid ring conformation half-chair envelope torsion angle direct methods |
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