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Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile
In the title compound, C(16)H(15)N(5), the 1,4-dihydropyridine ring has a shallow boat conformation, while the 1,3-diazinane ring adopts an envelope conformation. In the crystal, pairwise N—H⋯N hydrogen bonds generate centrosymmetric dimers featuring R (2) (2)(12) motifs and C—H⋯N contacts connect...
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/PMC8100277/ https://www.ncbi.nlm.nih.gov/pubmed/34026255 http://dx.doi.org/10.1107/S2056989021003625 |
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author | Naghiyev, Farid N. Tereshina, Tatiana A. Khrustalev, Victor N. Akkurt, Mehmet Khalilov, Ali N. Akobirshoeva, Anzurat A. Mamedov, İbrahim G. |
author_facet | Naghiyev, Farid N. Tereshina, Tatiana A. Khrustalev, Victor N. Akkurt, Mehmet Khalilov, Ali N. Akobirshoeva, Anzurat A. Mamedov, İbrahim G. |
author_sort | Naghiyev, Farid N. |
collection | PubMed |
description | In the title compound, C(16)H(15)N(5), the 1,4-dihydropyridine ring has a shallow boat conformation, while the 1,3-diazinane ring adopts an envelope conformation. In the crystal, pairwise N—H⋯N hydrogen bonds generate centrosymmetric dimers featuring R (2) (2)(12) motifs and C—H⋯N contacts connect these dimers to form double layers lying parallel to (001). Weak C—H⋯π and N—H⋯π interactions help to consolidate the double layers and van der Waals interactions occur between layers. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H⋯H (38.5%), N⋯H/H⋯N (33.3%) and C⋯H/H⋯C (27.3%) contacts. |
format | Online Article Text |
id | pubmed-8100277 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-81002772021-05-21 Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile Naghiyev, Farid N. Tereshina, Tatiana A. Khrustalev, Victor N. Akkurt, Mehmet Khalilov, Ali N. Akobirshoeva, Anzurat A. Mamedov, İbrahim G. Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, C(16)H(15)N(5), the 1,4-dihydropyridine ring has a shallow boat conformation, while the 1,3-diazinane ring adopts an envelope conformation. In the crystal, pairwise N—H⋯N hydrogen bonds generate centrosymmetric dimers featuring R (2) (2)(12) motifs and C—H⋯N contacts connect these dimers to form double layers lying parallel to (001). Weak C—H⋯π and N—H⋯π interactions help to consolidate the double layers and van der Waals interactions occur between layers. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H⋯H (38.5%), N⋯H/H⋯N (33.3%) and C⋯H/H⋯C (27.3%) contacts. International Union of Crystallography 2021-04-09 /pmc/articles/PMC8100277/ /pubmed/34026255 http://dx.doi.org/10.1107/S2056989021003625 Text en © Naghiyev 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 Naghiyev, Farid N. Tereshina, Tatiana A. Khrustalev, Victor N. Akkurt, Mehmet Khalilov, Ali N. Akobirshoeva, Anzurat A. Mamedov, İbrahim G. Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile |
title | Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile |
title_full | Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile |
title_fullStr | Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile |
title_short | Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile |
title_sort | crystal structure and hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetrahydro-2h-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8100277/ https://www.ncbi.nlm.nih.gov/pubmed/34026255 http://dx.doi.org/10.1107/S2056989021003625 |
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