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Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate
The title compound, C(34)H(58)O(2), 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 stacke...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8382062/ https://www.ncbi.nlm.nih.gov/pubmed/34513011 http://dx.doi.org/10.1107/S2056989021005661 |
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author | Akduran, Nurcan Karakurt, Tuncay Hökelek, Tuncer |
author_facet | Akduran, Nurcan Karakurt, Tuncay Hökelek, Tuncer |
author_sort | Akduran, Nurcan |
collection | PubMed |
description | The title compound, C(34)H(58)O(2), 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. |
format | Online Article Text |
id | pubmed-8382062 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-83820622021-09-09 Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate Akduran, Nurcan Karakurt, Tuncay Hökelek, Tuncer Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(34)H(58)O(2), 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. International Union of Crystallography 2021-06-04 /pmc/articles/PMC8382062/ /pubmed/34513011 http://dx.doi.org/10.1107/S2056989021005661 Text en © Akduran et al. 2021 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Research Communications Akduran, Nurcan Karakurt, Tuncay Hökelek, Tuncer Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate |
title | Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate |
title_full | Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate |
title_fullStr | Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate |
title_full_unstemmed | Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate |
title_short | Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate |
title_sort | crystal structure, hirshfeld surface analysis, interaction energy, and dft studies of cholesteryl heptanoate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8382062/ https://www.ncbi.nlm.nih.gov/pubmed/34513011 http://dx.doi.org/10.1107/S2056989021005661 |
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