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Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile
The central cyclohexane ring of the title compound, C(32)H(28)N(2)O(4), adopts a chair conformation, with puckering parameters Q (T) = 0.618 (2) Å, θ = 176.72 (19)° and φ = 290 (3)°. In the crystal, molecules are linked by O—H⋯O, C—H⋯O and C—H⋯N hydrogen bonds, forming layers parallel to (100). Th...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9431776/ https://www.ncbi.nlm.nih.gov/pubmed/36072134 http://dx.doi.org/10.1107/S2056989022004777 |
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author | Naghiyev, Farid N. Khrustalev, Victor N. Dobrokhotova, Ekaterina V. Akkurt, Mehmet Khalilov, Ali N. Bhattarai, Ajaya Mamedov, İbrahim G. |
author_facet | Naghiyev, Farid N. Khrustalev, Victor N. Dobrokhotova, Ekaterina V. Akkurt, Mehmet Khalilov, Ali N. Bhattarai, Ajaya Mamedov, İbrahim G. |
author_sort | Naghiyev, Farid N. |
collection | PubMed |
description | The central cyclohexane ring of the title compound, C(32)H(28)N(2)O(4), adopts a chair conformation, with puckering parameters Q (T) = 0.618 (2) Å, θ = 176.72 (19)° and φ = 290 (3)°. In the crystal, molecules are linked by O—H⋯O, C—H⋯O and C—H⋯N hydrogen bonds, forming layers parallel to (100). These layers are linked by weak C—H⋯π interactions and van der Waals forces. A Hirshfeld surface analysis indicates that the contributions from the most prevalent interactions are H⋯H (41.2% contribution), C⋯H/H⋯C (20.3%), O⋯H/H⋯O (17.8%) and N⋯H/H⋯N (10.6%). |
format | Online Article Text |
id | pubmed-9431776 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-94317762022-09-06 Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile Naghiyev, Farid N. Khrustalev, Victor N. Dobrokhotova, Ekaterina V. Akkurt, Mehmet Khalilov, Ali N. Bhattarai, Ajaya Mamedov, İbrahim G. Acta Crystallogr E Crystallogr Commun Research Communications The central cyclohexane ring of the title compound, C(32)H(28)N(2)O(4), adopts a chair conformation, with puckering parameters Q (T) = 0.618 (2) Å, θ = 176.72 (19)° and φ = 290 (3)°. In the crystal, molecules are linked by O—H⋯O, C—H⋯O and C—H⋯N hydrogen bonds, forming layers parallel to (100). These layers are linked by weak C—H⋯π interactions and van der Waals forces. A Hirshfeld surface analysis indicates that the contributions from the most prevalent interactions are H⋯H (41.2% contribution), C⋯H/H⋯C (20.3%), O⋯H/H⋯O (17.8%) and N⋯H/H⋯N (10.6%). International Union of Crystallography 2022-05-13 /pmc/articles/PMC9431776/ /pubmed/36072134 http://dx.doi.org/10.1107/S2056989022004777 Text en © Naghiyev et al. 2022 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 Naghiyev, Farid N. Khrustalev, Victor N. Dobrokhotova, Ekaterina V. Akkurt, Mehmet Khalilov, Ali N. Bhattarai, Ajaya Mamedov, İbrahim G. Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile |
title | Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile |
title_full | Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile |
title_fullStr | Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile |
title_short | Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile |
title_sort | crystal structure and hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9431776/ https://www.ncbi.nlm.nih.gov/pubmed/36072134 http://dx.doi.org/10.1107/S2056989022004777 |
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