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Structure of (+/-)-encecanescin.

K A Abboud¹, S H Simonsen

¹Department of Chemistry, University of Texas, Austin 78712.

Acta Crystallographica. Section C, Crystal Structure Communications

|August 15, 1990

Summary

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This study determined the crystal structure of a progesterone derivative, revealing specific molecular conformations. The findings offer insights into the three-dimensional arrangement of this important class of steroids.

Area of Science:

Crystallography
Structural Chemistry
Organic Chemistry

Background:

Steroids, including progesterone derivatives, play crucial roles in biological systems.
Understanding the precise three-dimensional structure of these molecules is essential for elucidating their function and interactions.

Purpose of the Study:

To determine the crystal structure of a specific progesterone derivative (C24H30O4).
To analyze the conformational details of the steroid skeleton and side chain.

Main Methods:

Single-crystal X-ray diffraction analysis was performed.
The crystal structure was solved and refined using standard crystallographic techniques.

Main Results:

The crystal structure of C24H30O4 was determined in the orthorhombic space group P212121.

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The A ring exhibits a bent conformation, while the B, C, and D rings adopt specific chair, half-chair, and envelope conformations, respectively.

The progesterone side chain conformation is comparable to other 17 alpha-ester pregnanes, with a defined C16-C17-C20-O20 torsion angle.

Conclusions:

The study provides detailed conformational information for a progesterone derivative.
The observed conformations offer insights into the structure-activity relationships of pregnanes.