3β-Chloro-5α-cholestan-6-one.

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Steroid structures are fundamental in biochemistry and medicinal chemistry.
• Understanding molecular conformations is key to predicting chemical and physical properties.
• Crystal twinning can impact diffraction data and structural analysis.

Purpose of the Study:

• To elucidate the crystal structure of the title compound C(27)H(45)ClO.
• To analyze the conformational preferences of the fused ring systems.
• To investigate intermolecular interactions and crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Conformational analysis of the steroid skeleton was performed.
• Analysis of intermolecular interactions, including hydrogen bonding, was conducted.

Main Results:

• The asymmetric unit contains two crystallographically independent molecules of C(27)H(45)ClO.
• Steroid fused-ring systems exhibit characteristic chair conformations for cyclohexane rings.
• Cyclopentane rings display half-chair and envelope conformations; weak C-H⋯O hydrogen bonds form a 2D network.
• The crystal was identified as a nonmerohedral twin with a specific component ratio.

Conclusions:

• The study provides detailed structural information for C(27)H(45)ClO.
• Conformational flexibility within the steroid framework was observed.
• The crystal structure is stabilized by weak hydrogen bonding, and twinning necessitates careful data interpretation.