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Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy­droxy-8-(4-meth­oxy­phen­yl)-1,6-dimethyl-5,6,7,8-tetra­hydro­iso­quino­lin-3-yl]sulfan­yl}-N-phenyl­acetamide

The title mol­ecule, C(29)H(29)N(3)O(4)S, adopts a conformation with the two phenyl substituents disposed on opposite sides of the mean plane of the iso­quinoline unit. In the crystal, corrugated layers of mol­ecules are formed by N—H⋯O, C—H⋯N and C—H⋯S hydrogen bonds together with C—H⋯π(ring) inter...

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Autores principales: Sayed, Eman M., Hassanien, Reda, Mohamed, Shaaban K., Mague, Joel T., Akkurt, Mehmet, Farhan, Nasser, Bakhite, Etify A., Al-Waleedy, Safiyyah A. H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8183441/
https://www.ncbi.nlm.nih.gov/pubmed/34164148
http://dx.doi.org/10.1107/S2056989021005430
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author Sayed, Eman M.
Hassanien, Reda
Mohamed, Shaaban K.
Mague, Joel T.
Akkurt, Mehmet
Farhan, Nasser
Bakhite, Etify A.
Al-Waleedy, Safiyyah A. H.
author_facet Sayed, Eman M.
Hassanien, Reda
Mohamed, Shaaban K.
Mague, Joel T.
Akkurt, Mehmet
Farhan, Nasser
Bakhite, Etify A.
Al-Waleedy, Safiyyah A. H.
author_sort Sayed, Eman M.
collection PubMed
description The title mol­ecule, C(29)H(29)N(3)O(4)S, adopts a conformation with the two phenyl substituents disposed on opposite sides of the mean plane of the iso­quinoline unit. In the crystal, corrugated layers of mol­ecules are formed by N—H⋯O, C—H⋯N and C—H⋯S hydrogen bonds together with C—H⋯π(ring) inter­actions. These layers are connected by C—H⋯O contacts. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (45.2%), C⋯H/H⋯C (20.2%), O⋯H/H⋯O (15.8%) and N⋯H/H⋯N (11.0%) inter­actions.
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spelling pubmed-81834412021-06-22 Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy­droxy-8-(4-meth­oxy­phen­yl)-1,6-dimethyl-5,6,7,8-tetra­hydro­iso­quino­lin-3-yl]sulfan­yl}-N-phenyl­acetamide Sayed, Eman M. Hassanien, Reda Mohamed, Shaaban K. Mague, Joel T. Akkurt, Mehmet Farhan, Nasser Bakhite, Etify A. Al-Waleedy, Safiyyah A. H. Acta Crystallogr E Crystallogr Commun Research Communications The title mol­ecule, C(29)H(29)N(3)O(4)S, adopts a conformation with the two phenyl substituents disposed on opposite sides of the mean plane of the iso­quinoline unit. In the crystal, corrugated layers of mol­ecules are formed by N—H⋯O, C—H⋯N and C—H⋯S hydrogen bonds together with C—H⋯π(ring) inter­actions. These layers are connected by C—H⋯O contacts. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (45.2%), C⋯H/H⋯C (20.2%), O⋯H/H⋯O (15.8%) and N⋯H/H⋯N (11.0%) inter­actions. International Union of Crystallography 2021-05-28 /pmc/articles/PMC8183441/ /pubmed/34164148 http://dx.doi.org/10.1107/S2056989021005430 Text en © Sayed 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
Sayed, Eman M.
Hassanien, Reda
Mohamed, Shaaban K.
Mague, Joel T.
Akkurt, Mehmet
Farhan, Nasser
Bakhite, Etify A.
Al-Waleedy, Safiyyah A. H.
Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy­droxy-8-(4-meth­oxy­phen­yl)-1,6-dimethyl-5,6,7,8-tetra­hydro­iso­quino­lin-3-yl]sulfan­yl}-N-phenyl­acetamide
title Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy­droxy-8-(4-meth­oxy­phen­yl)-1,6-dimethyl-5,6,7,8-tetra­hydro­iso­quino­lin-3-yl]sulfan­yl}-N-phenyl­acetamide
title_full Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy­droxy-8-(4-meth­oxy­phen­yl)-1,6-dimethyl-5,6,7,8-tetra­hydro­iso­quino­lin-3-yl]sulfan­yl}-N-phenyl­acetamide
title_fullStr Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy­droxy-8-(4-meth­oxy­phen­yl)-1,6-dimethyl-5,6,7,8-tetra­hydro­iso­quino­lin-3-yl]sulfan­yl}-N-phenyl­acetamide
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy­droxy-8-(4-meth­oxy­phen­yl)-1,6-dimethyl-5,6,7,8-tetra­hydro­iso­quino­lin-3-yl]sulfan­yl}-N-phenyl­acetamide
title_short Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy­droxy-8-(4-meth­oxy­phen­yl)-1,6-dimethyl-5,6,7,8-tetra­hydro­iso­quino­lin-3-yl]sulfan­yl}-N-phenyl­acetamide
title_sort crystal structure and hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy­droxy-8-(4-meth­oxy­phen­yl)-1,6-dimethyl-5,6,7,8-tetra­hydro­iso­quino­lin-3-yl]sulfan­yl}-n-phenyl­acetamide
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8183441/
https://www.ncbi.nlm.nih.gov/pubmed/34164148
http://dx.doi.org/10.1107/S2056989021005430
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