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Crystal structure and Hirshfeld surface analysis of 2,5-diimino-8a-methyl-4,9-bis(4-methylphenyl)-7-oxo-6-phenyl-decahydro-2H-3,8-methanopyrano[3,2-c]pyridine-3,4a-dicarbonitrile N,N-dimethylformamide monosolvate
In the title compound, C(32)H(29)N(5)O(2)·C(3)H(7)NO, the bicyclo[3.3.1]nonane ring system adopts a half-chair/twist-boat conformation, with the phenyl rings in equatorial orientations with respect to the piperidine ring. The two oxane rings of the 2-oxabicyclo[2.2.2]octane ring system exhibit a...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10088326/ https://www.ncbi.nlm.nih.gov/pubmed/37057030 http://dx.doi.org/10.1107/S2056989023001718 |
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author | Naghiyev, Farid N. Khrustalev, Victor N. Novikov, Anton P. Akkurt, Mehmet Khalilov, Ali N. Bhattarai, Ajaya Mamedov, İbrahim G. |
author_facet | Naghiyev, Farid N. Khrustalev, Victor N. Novikov, Anton P. Akkurt, Mehmet Khalilov, Ali N. Bhattarai, Ajaya Mamedov, İbrahim G. |
author_sort | Naghiyev, Farid N. |
collection | PubMed |
description | In the title compound, C(32)H(29)N(5)O(2)·C(3)H(7)NO, the bicyclo[3.3.1]nonane ring system adopts a half-chair/twist-boat conformation, with the phenyl rings in equatorial orientations with respect to the piperidine ring. The two oxane rings of the 2-oxabicyclo[2.2.2]octane ring system exhibit a distorted boat conformation. Intermolecular C—H⋯O and C—H⋯N hydrogen bonds connect the molecules in the crystal, generating layers extending parallel to (100). These layers are connected by C—H⋯π interactions. A Hirshfeld surface analysis was performed to quantify the contributions of the different intermolecular interactions, indicating that the most important contributions to the crystal packing are from H⋯H (52.5%), N⋯H/H⋯N (19.2%), C⋯H/H⋯C (18.8%) and O⋯H/H⋯O (8.3%) interactions. |
format | Online Article Text |
id | pubmed-10088326 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-100883262023-04-12 Crystal structure and Hirshfeld surface analysis of 2,5-diimino-8a-methyl-4,9-bis(4-methylphenyl)-7-oxo-6-phenyl-decahydro-2H-3,8-methanopyrano[3,2-c]pyridine-3,4a-dicarbonitrile N,N-dimethylformamide monosolvate Naghiyev, Farid N. Khrustalev, Victor N. Novikov, Anton P. Akkurt, Mehmet Khalilov, Ali N. Bhattarai, Ajaya Mamedov, İbrahim G. Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, C(32)H(29)N(5)O(2)·C(3)H(7)NO, the bicyclo[3.3.1]nonane ring system adopts a half-chair/twist-boat conformation, with the phenyl rings in equatorial orientations with respect to the piperidine ring. The two oxane rings of the 2-oxabicyclo[2.2.2]octane ring system exhibit a distorted boat conformation. Intermolecular C—H⋯O and C—H⋯N hydrogen bonds connect the molecules in the crystal, generating layers extending parallel to (100). These layers are connected by C—H⋯π interactions. A Hirshfeld surface analysis was performed to quantify the contributions of the different intermolecular interactions, indicating that the most important contributions to the crystal packing are from H⋯H (52.5%), N⋯H/H⋯N (19.2%), C⋯H/H⋯C (18.8%) and O⋯H/H⋯O (8.3%) interactions. International Union of Crystallography 2023-03-02 /pmc/articles/PMC10088326/ /pubmed/37057030 http://dx.doi.org/10.1107/S2056989023001718 Text en © Naghiyev et al. 2023 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. Novikov, Anton P. Akkurt, Mehmet Khalilov, Ali N. Bhattarai, Ajaya Mamedov, İbrahim G. Crystal structure and Hirshfeld surface analysis of 2,5-diimino-8a-methyl-4,9-bis(4-methylphenyl)-7-oxo-6-phenyl-decahydro-2H-3,8-methanopyrano[3,2-c]pyridine-3,4a-dicarbonitrile N,N-dimethylformamide monosolvate |
title | Crystal structure and Hirshfeld surface analysis of 2,5-diimino-8a-methyl-4,9-bis(4-methylphenyl)-7-oxo-6-phenyl-decahydro-2H-3,8-methanopyrano[3,2-c]pyridine-3,4a-dicarbonitrile N,N-dimethylformamide monosolvate |
title_full | Crystal structure and Hirshfeld surface analysis of 2,5-diimino-8a-methyl-4,9-bis(4-methylphenyl)-7-oxo-6-phenyl-decahydro-2H-3,8-methanopyrano[3,2-c]pyridine-3,4a-dicarbonitrile N,N-dimethylformamide monosolvate |
title_fullStr | Crystal structure and Hirshfeld surface analysis of 2,5-diimino-8a-methyl-4,9-bis(4-methylphenyl)-7-oxo-6-phenyl-decahydro-2H-3,8-methanopyrano[3,2-c]pyridine-3,4a-dicarbonitrile N,N-dimethylformamide monosolvate |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 2,5-diimino-8a-methyl-4,9-bis(4-methylphenyl)-7-oxo-6-phenyl-decahydro-2H-3,8-methanopyrano[3,2-c]pyridine-3,4a-dicarbonitrile N,N-dimethylformamide monosolvate |
title_short | Crystal structure and Hirshfeld surface analysis of 2,5-diimino-8a-methyl-4,9-bis(4-methylphenyl)-7-oxo-6-phenyl-decahydro-2H-3,8-methanopyrano[3,2-c]pyridine-3,4a-dicarbonitrile N,N-dimethylformamide monosolvate |
title_sort | crystal structure and hirshfeld surface analysis of 2,5-diimino-8a-methyl-4,9-bis(4-methylphenyl)-7-oxo-6-phenyl-decahydro-2h-3,8-methanopyrano[3,2-c]pyridine-3,4a-dicarbonitrile n,n-dimethylformamide monosolvate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10088326/ https://www.ncbi.nlm.nih.gov/pubmed/37057030 http://dx.doi.org/10.1107/S2056989023001718 |
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