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

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, C29H29N3O4S, 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) interact...

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Main Authors: Eman M. Sayed, Reda Hassanien, Shaaban K. Mohamed, Joel T. Mague, Mehmet Akkurt, Nasser Farhan, Etify A. Bakhite, Safiyyah A. H. Al-Waleedy
Format: Article
Language:English
Published: International Union of Crystallography 2021-06-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
tetrahydroisoquinoline
hydrogen bond
c—h...π(ring) interaction
amide
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989021005430
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spelling doaj-5da7c60c3c024f61a78dbc59ed8618712021-06-07T14:20:00ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902021-06-0177666366710.1107/S2056989021005430yk2151Crystal 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-phenylacetamideEman M. Sayed0Reda Hassanien1Shaaban K. Mohamed2Joel T. Mague3Mehmet Akkurt4Nasser Farhan5Etify A. Bakhite6Safiyyah A. H. Al-Waleedy7Chemistry Department, Faculty of Science, New Valley University, 72511 El-Kharja, EgyptChemistry Department, Faculty of Science, New Valley University, 72511 El-Kharja, EgyptChemistry and Environmental Division, Manchester Metropolitan University, Manchester, M1 5GD, EnglandDepartment of Chemistry, Tulane University, New Orleans, LA 70118, USADepartment of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, TurkeyChemistry Department, Faculty of Science, New Valley University, 72511 El-Kharja, EgyptChemistry Department, Faculty of Science, Assiut University, 71516 Assiut, EgyptChemistry Department, Faculty of Science, Taiz University, Taiz, YemenThe title molecule, C29H29N3O4S, 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.http://scripts.iucr.org/cgi-bin/paper?S2056989021005430crystal structuretetrahydroisoquinolinehydrogen bondc—h...π(ring) interactionamide
collection DOAJ
language English
format Article
sources DOAJ
author Eman M. Sayed
Reda Hassanien
Shaaban K. Mohamed
Joel T. Mague
Mehmet Akkurt
Nasser Farhan
Etify A. Bakhite
Safiyyah A. H. Al-Waleedy
spellingShingle Eman M. Sayed
Reda Hassanien
Shaaban K. Mohamed
Joel T. Mague
Mehmet Akkurt
Nasser Farhan
Etify A. Bakhite
Safiyyah A. H. Al-Waleedy
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
Acta Crystallographica Section E: Crystallographic Communications
crystal structure
tetrahydroisoquinoline
hydrogen bond
c—h...π(ring) interaction
amide
author_facet Eman M. Sayed
Reda Hassanien
Shaaban K. Mohamed
Joel T. Mague
Mehmet Akkurt
Nasser Farhan
Etify A. Bakhite
Safiyyah A. H. Al-Waleedy
author_sort Eman M. Sayed
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_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_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_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
publisher International Union of Crystallography
series Acta Crystallographica Section E: Crystallographic Communications
issn 2056-9890
publishDate 2021-06-01
description The title molecule, C29H29N3O4S, 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.
topic crystal structure
tetrahydroisoquinoline
hydrogen bond
c—h...π(ring) interaction
amide
url http://scripts.iucr.org/cgi-bin/paper?S2056989021005430
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AT safiyyahahalwaleedy crystalstructureandhirshfeldsurfaceanalysisof27acetyl4cyano6hydroxy84methoxyphenyl16dimethyl5678tetrahydroisoquinolin3ylsulfanylnphenylacetamide
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