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Crystal structure and Hirshfeld surface analysis of 6-amino-8-(2,6-dichlorophenyl)-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile
In the molecular structure of the title compound, C(16)H(13)Cl(2)N(5), the 1,4-dihydropyridine ring of the 1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine ring system adopts a screw-boat conformation, while the 1,3-diazinane ring is puckered. In the crystal, intermolecular N—H⋯N and C—H⋯N hydroge...
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/PMC8100256/ https://www.ncbi.nlm.nih.gov/pubmed/34026256 http://dx.doi.org/10.1107/S2056989021003583 |
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author | Naghiyev, Farid N. Tereshina, Tatiana A. Khrustalev, Victor N. Akkurt, Mehmet Rzayev, Rovnag M. Akobirshoeva, Anzurat A. Mamedov, İbrahim G. |
author_facet | Naghiyev, Farid N. Tereshina, Tatiana A. Khrustalev, Victor N. Akkurt, Mehmet Rzayev, Rovnag M. Akobirshoeva, Anzurat A. Mamedov, İbrahim G. |
author_sort | Naghiyev, Farid N. |
collection | PubMed |
description | In the molecular structure of the title compound, C(16)H(13)Cl(2)N(5), the 1,4-dihydropyridine ring of the 1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine ring system adopts a screw-boat conformation, while the 1,3-diazinane ring is puckered. In the crystal, intermolecular N—H⋯N and C—H⋯N hydrogen bonds form molecular sheets parallel to the (110) and ([Image: see text]10) planes, crossing each other. Adjacent molecules are further linked by C—H⋯π interactions, which form zigzag chains propagating parallel to [100]. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from N⋯H/H⋯N (28.4%), H⋯H (24.5%), C⋯H/H⋯C (21.4%) and Cl⋯H/H⋯Cl (16.1%) contacts. |
format | Online Article Text |
id | pubmed-8100256 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-81002562021-05-21 Crystal structure and Hirshfeld surface analysis of 6-amino-8-(2,6-dichlorophenyl)-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 Rzayev, Rovnag M. Akobirshoeva, Anzurat A. Mamedov, İbrahim G. Acta Crystallogr E Crystallogr Commun Research Communications In the molecular structure of the title compound, C(16)H(13)Cl(2)N(5), the 1,4-dihydropyridine ring of the 1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine ring system adopts a screw-boat conformation, while the 1,3-diazinane ring is puckered. In the crystal, intermolecular N—H⋯N and C—H⋯N hydrogen bonds form molecular sheets parallel to the (110) and ([Image: see text]10) planes, crossing each other. Adjacent molecules are further linked by C—H⋯π interactions, which form zigzag chains propagating parallel to [100]. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from N⋯H/H⋯N (28.4%), H⋯H (24.5%), C⋯H/H⋯C (21.4%) and Cl⋯H/H⋯Cl (16.1%) contacts. International Union of Crystallography 2021-04-09 /pmc/articles/PMC8100256/ /pubmed/34026256 http://dx.doi.org/10.1107/S2056989021003583 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 Rzayev, Rovnag M. Akobirshoeva, Anzurat A. Mamedov, İbrahim G. Crystal structure and Hirshfeld surface analysis of 6-amino-8-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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/PMC8100256/ https://www.ncbi.nlm.nih.gov/pubmed/34026256 http://dx.doi.org/10.1107/S2056989021003583 |
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