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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...

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Autores principales: Naghiyev, Farid N., Tereshina, Tatiana A., Khrustalev, Victor N., Akkurt, Mehmet, Rzayev, Rovnag M., Akobirshoeva, Anzurat A., Mamedov, İbrahim G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
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.
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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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