Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate

Abstract

The title compound, C34H58O2, consists of cholesteryl and heptanoate units, in which the six-membered rings adopt chair and twisted-boat conformations while the five-membered ring adopts an envelope conformation. In the crystal, the molecules are aligned along the a-axis direction and stacked along the b-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (92.4%) and H...O/O...H (6.1%) interactions. van der Waals interactions are the dominant interactions in the crystal packing. Density functional theory (DFT) optimized structures at the B3LYP/ 6–31 G(d) level are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap, and the molecular electrostatic potential (MEP) of the compound was investigated.

Keywords

• crystal structure
• cholesteryl
• cholesterol