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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...

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Autores principales: Akduran, Nurcan, Karakurt, Tuncay, Hökelek, Tuncer
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
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.
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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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