3β-Chloro-cholest-5-en-7-one

Area of Science:

• Steroid chemistry
• Crystallography
• Organic chemistry

Background:

• Steroid derivatives are crucial in biochemistry and medicine.
• Understanding their solid-state structure informs their properties and interactions.
• The title compound is a novel chlorinated steroid.

Purpose of the Study:

• To elucidate the crystal structure and molecular conformation of the title chlorinated steroid derivative.
• To analyze the intermolecular interactions and packing in the crystal lattice.
• To provide insights into the structure-property relationships of steroid compounds.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• Conformational analysis of the fused-ring system and the alkyl side chain was performed.
• Analysis of intermolecular forces, specifically C-H⋯O hydrogen bonds, was conducted.

Main Results:

• The steroid derivative exhibits a saturated fused-ring framework with specific ring conformations (A/C: chair, B/D: half-chair).
• The cholesterol side chain is fully extended, with terminal methyl groups in a gauche, trans conformation.
• Crystal packing reveals antiparallel alignment of molecules into layers, interconnected by C-H⋯O hydrogen bonds forming a 3D network.

Conclusions:

• The detailed crystal structure provides a molecular-level understanding of this chlorinated steroid.
• The observed packing and hydrogen bonding network are key features influencing the compound's solid-state properties.
• This structural data serves as a foundation for further research into steroid derivative applications.