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Crystal structure and Hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate
The title indole derivative, C(24)H(17)Br(3)N(2)O(6)S, crystallizes with a partial occupancy [0.585 (4)] CHCl(3) solvent molecule. The dihedral angles between the indole ring system and pendant nitrobenzodioxolane rings system and phenylsulfonyl ring are 4.81 (14) and 72.24 (19)°, respectively. I...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10483562/ https://www.ncbi.nlm.nih.gov/pubmed/37693675 http://dx.doi.org/10.1107/S2056989023007120 |
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author | Achyuta, Nagaraj Kanagasabai, Somarathinam Vinayagam, Pavunkumar Mohanakrishnan, Arasambattu K. Gautham, Namasivayam Gunasekaran, Krishnasamy |
author_facet | Achyuta, Nagaraj Kanagasabai, Somarathinam Vinayagam, Pavunkumar Mohanakrishnan, Arasambattu K. Gautham, Namasivayam Gunasekaran, Krishnasamy |
author_sort | Achyuta, Nagaraj |
collection | PubMed |
description | The title indole derivative, C(24)H(17)Br(3)N(2)O(6)S, crystallizes with a partial occupancy [0.585 (4)] CHCl(3) solvent molecule. The dihedral angles between the indole ring system and pendant nitrobenzodioxolane rings system and phenylsulfonyl ring are 4.81 (14) and 72.24 (19)°, respectively. In the crystal, the indole molecules are linked to each other and to the chloroform molecule by weak C—H⋯O, C—H⋯Cl, C—H⋯π, C—Br⋯π and C—Cl⋯π and aromatic π–π stacking interactions. A Hirshfeld surface analysis was carried out and the intermolecular contacts with the most significant contributions are H⋯O/O⋯H (24.3%), H⋯H (18.4%), Br⋯H/H⋯Br (16.8%) and C⋯H/H⋯C (8.4%). |
format | Online Article Text |
id | pubmed-10483562 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-104835622023-09-08 Crystal structure and Hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate Achyuta, Nagaraj Kanagasabai, Somarathinam Vinayagam, Pavunkumar Mohanakrishnan, Arasambattu K. Gautham, Namasivayam Gunasekaran, Krishnasamy Acta Crystallogr E Crystallogr Commun Research Communications The title indole derivative, C(24)H(17)Br(3)N(2)O(6)S, crystallizes with a partial occupancy [0.585 (4)] CHCl(3) solvent molecule. The dihedral angles between the indole ring system and pendant nitrobenzodioxolane rings system and phenylsulfonyl ring are 4.81 (14) and 72.24 (19)°, respectively. In the crystal, the indole molecules are linked to each other and to the chloroform molecule by weak C—H⋯O, C—H⋯Cl, C—H⋯π, C—Br⋯π and C—Cl⋯π and aromatic π–π stacking interactions. A Hirshfeld surface analysis was carried out and the intermolecular contacts with the most significant contributions are H⋯O/O⋯H (24.3%), H⋯H (18.4%), Br⋯H/H⋯Br (16.8%) and C⋯H/H⋯C (8.4%). International Union of Crystallography 2023-08-17 /pmc/articles/PMC10483562/ /pubmed/37693675 http://dx.doi.org/10.1107/S2056989023007120 Text en © Nagaraj et al. 2023 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 Achyuta, Nagaraj Kanagasabai, Somarathinam Vinayagam, Pavunkumar Mohanakrishnan, Arasambattu K. Gautham, Namasivayam Gunasekaran, Krishnasamy Crystal structure and Hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate |
title | Crystal structure and Hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate |
title_full | Crystal structure and Hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate |
title_fullStr | Crystal structure and Hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate |
title_short | Crystal structure and Hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate |
title_sort | crystal structure and hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1h-indole chloroform 0.585-solvate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10483562/ https://www.ncbi.nlm.nih.gov/pubmed/37693675 http://dx.doi.org/10.1107/S2056989023007120 |
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