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Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra­hydro­iso­quinoline-4-carbo­nitrile

In the title compound, C(28)H(21)N(3)O, the 1,2-di­hydro­pyridine ring of the 1,2,7,8-tetra­hydro­iso­quinoline ring system is planar as expected, while the cyclo­hexa-1,3-diene ring has a twist-boat conformation, with Cremer–Pople parameters Q (T) = 0.367 (2) A, θ = 117.3 (3)° and φ = 327.3 (4)°. T...

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Autores principales: Naghiyev, Farid N., Grishina, Maria M., Khrustalev, Victor N., Khalilov, Ali N., Akkurt, Mehmet, 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/PMC7869549/
https://www.ncbi.nlm.nih.gov/pubmed/33614153
http://dx.doi.org/10.1107/S2056989021000785
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author Naghiyev, Farid N.
Grishina, Maria M.
Khrustalev, Victor N.
Khalilov, Ali N.
Akkurt, Mehmet
Akobirshoeva, Anzurat A.
Mamedov, İbrahim G.
author_facet Naghiyev, Farid N.
Grishina, Maria M.
Khrustalev, Victor N.
Khalilov, Ali N.
Akkurt, Mehmet
Akobirshoeva, Anzurat A.
Mamedov, İbrahim G.
author_sort Naghiyev, Farid N.
collection PubMed
description In the title compound, C(28)H(21)N(3)O, the 1,2-di­hydro­pyridine ring of the 1,2,7,8-tetra­hydro­iso­quinoline ring system is planar as expected, while the cyclo­hexa-1,3-diene ring has a twist-boat conformation, with Cremer–Pople parameters Q (T) = 0.367 (2) A, θ = 117.3 (3)° and φ = 327.3 (4)°. The dihedral angles between the best planes through the iso­quinoline ring system and the three phenyl rings are 81.69 (12), 82.45 (11) and 47.36 (10)°. In the crystal, mol­ecules are linked via N—H⋯O and C—H⋯N hydrogen bonds, forming a three-dimensional network. Furthermore, the crystal packing is dominated by C—H⋯π bonds with a strong inter­action involving the phenyl H atoms. The role of the inter­molecular inter­actions in the crystal packing was clarified using Hirshfeld surface analysis, and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (46.0%), C⋯H/H⋯C (35.1%) and N⋯H/H⋯N (10.5%) contacts.
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spelling pubmed-78695492021-02-19 Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra­hydro­iso­quinoline-4-carbo­nitrile Naghiyev, Farid N. Grishina, Maria M. Khrustalev, Victor N. Khalilov, Ali N. Akkurt, Mehmet Akobirshoeva, Anzurat A. Mamedov, İbrahim G. Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, C(28)H(21)N(3)O, the 1,2-di­hydro­pyridine ring of the 1,2,7,8-tetra­hydro­iso­quinoline ring system is planar as expected, while the cyclo­hexa-1,3-diene ring has a twist-boat conformation, with Cremer–Pople parameters Q (T) = 0.367 (2) A, θ = 117.3 (3)° and φ = 327.3 (4)°. The dihedral angles between the best planes through the iso­quinoline ring system and the three phenyl rings are 81.69 (12), 82.45 (11) and 47.36 (10)°. In the crystal, mol­ecules are linked via N—H⋯O and C—H⋯N hydrogen bonds, forming a three-dimensional network. Furthermore, the crystal packing is dominated by C—H⋯π bonds with a strong inter­action involving the phenyl H atoms. The role of the inter­molecular inter­actions in the crystal packing was clarified using Hirshfeld surface analysis, and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (46.0%), C⋯H/H⋯C (35.1%) and N⋯H/H⋯N (10.5%) contacts. International Union of Crystallography 2021-01-29 /pmc/articles/PMC7869549/ /pubmed/33614153 http://dx.doi.org/10.1107/S2056989021000785 Text en © Naghiyev et al. 2021 http://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.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Naghiyev, Farid N.
Grishina, Maria M.
Khrustalev, Victor N.
Khalilov, Ali N.
Akkurt, Mehmet
Akobirshoeva, Anzurat A.
Mamedov, İbrahim G.
Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra­hydro­iso­quinoline-4-carbo­nitrile
title Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra­hydro­iso­quinoline-4-carbo­nitrile
title_full Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra­hydro­iso­quinoline-4-carbo­nitrile
title_fullStr Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra­hydro­iso­quinoline-4-carbo­nitrile
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra­hydro­iso­quinoline-4-carbo­nitrile
title_short Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra­hydro­iso­quinoline-4-carbo­nitrile
title_sort crystal structure and hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra­hydro­iso­quinoline-4-carbo­nitrile
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7869549/
https://www.ncbi.nlm.nih.gov/pubmed/33614153
http://dx.doi.org/10.1107/S2056989021000785
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