Crystal Structure of 3β-Hydroxy-16α-methylpregn-5-en-20-one |
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Authors: | Vivek K Gupta Pankaj Bandhoria and B D Gupta |
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Institution: | (1) Department of Physics, University of Jammu, Jammu Tawi, 180006, India;(2) Natural Products Chemistry Division, Regional Research Laboratory, Jammu Tawi, 180001, India |
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Abstract: | Abstract The crystal structure of the title compound, 3β-hydroxy-16α-methylpregn-5-en-20-one, C22H34O2, was determined by direct methods using single crystal X-ray diffraction data. The compound crystallizes in the triclinic
space group P1 with unit-cell parameters: a = 6.235(1) ?, b = 6.282(1) ?, c = 12.877(3) ?, α = 96.672(4)°, β = 98.746(4)°,
γ = 106.838(4)°, Z = 1. The structure was refined by full-matrix least-squares to R = 0.0573 for 2,196 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 envelope 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 8.0°. Molecules are connected via C–H···O hydrogen bonds to form straight chains along the c-axis
of the unit cell. The straight chains are packed together to form layers. |
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