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Crystal structure, Hirshfeld surface analysis, inter-action energy, and DFT studies of cholesteryl hepta-noate.

ABSTRACT: The title compound, C34H58O2, consists of cholesteryl and hepta-noate 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 mol-ecules 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%) inter-actions. van der Waals inter-actions are the dominant inter-actions in the crystal packing. Density functional theory (DFT) optimized structures at the B3LYP/ 6-31 G(d) level are compared with the experimentally determined mol-ecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap, and the mol-ecular electrostatic potential (MEP) of the compound was investigated.

SUBMITTER: Akduran N 

PROVIDER: S-EPMC8382062 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature

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Crystal structure, Hirshfeld surface analysis, inter-action energy, and DFT studies of cholesteryl hepta-noate.

Akduran Nurcan N   Karakurt Tuncay T   Hökelek Tuncer T  

Acta crystallographica. Section E, Crystallographic communications 20210604 Pt 7

The title compound, C<sub>34</sub>H<sub>58</sub>O<sub>2</sub>, consists of cholesteryl and hepta-noate 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 mol-ecules are aligned along the <i>a</i>-axis direction and stacked along the <i>b</i>-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing a  ...[more]

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