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(20R)-24-Bromo-5β-cholane.

Kamal Aziz Ketuly¹, A Hamid A Hadi, Seik Weng Ng

¹Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia.

Acta Crystallographica. Section E, Structure Reports Online

|May 18, 2011

Summary

This summary is machine-generated.

The study details the crystal structure of 24-bromo-5β-cholane, revealing a cis fused-chair conformation at the cyclo-hexane A/B ring junction. This structural insight is crucial for understanding steroid chemistry and related biological processes.

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Area of Science:

Steroid chemistry
Organic crystallography
Structural biology

Background:

Steroids are vital biomolecules with diverse physiological roles.
Understanding the precise three-dimensional structure of steroids is fundamental to elucidating their function.
The cholane skeleton is a core structure found in bile acids and other biologically active steroids.

Purpose of the Study:

To determine the detailed crystal structure of the novel compound (5S,8R,9R,10R,13S,14S,17R,20R)-24-bromo-5β-cholane.
To characterize the conformation of the cyclo-hexane A/B ring junction in this brominated cholane derivative.
To provide structural data that can inform future studies on steroid-based molecules.

Main Methods:

Single-crystal X-ray diffraction analysis was employed to determine the molecular structure.
The crystal structure was solved and refined to high accuracy.
Stereochemical assignments were confirmed based on the diffraction data.

Main Results:

The crystal structure of (5S,8R,9R,10R,13S,14S,17R,20R)-24-bromo-5β-cholane was successfully elucidated.
A cis fused-chair conformation was observed at the cyclo-hexane A/B ring junction.
The 5β-H configuration was confirmed, consistent with the assigned stereochemistry.

Conclusions:

The determined crystal structure provides precise atomic coordinates for 24-bromo-5β-cholane.
The observed cis A/B ring junction conformation offers valuable insights into the preferred structural arrangements in cholane derivatives.
This structural information contributes to the broader understanding of steroid conformation and its implications in chemical and biological contexts.