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Crystal structure studies and Hirshfeld surface analysis of 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate at 90 K
The crystal structure and a Hirshfeld surface analysis of the substituted anilinium salt 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate, C(8)H(14)N(2)O(+)·2Cl(−)·H(2)O, at low temperature (90 K) are presented. The organic cation is essentially planar: the r.m.s. deviation of 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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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10483561/ https://www.ncbi.nlm.nih.gov/pubmed/37693672 http://dx.doi.org/10.1107/S2056989023007223 |
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author | Anil Kumar, Haleyur G. Mohan Kumar, Thaluru M. Divakara, Thayamma R. Geetha, Doreswamy Yathirajan, Hemmige S. Parkin, Sean |
author_facet | Anil Kumar, Haleyur G. Mohan Kumar, Thaluru M. Divakara, Thayamma R. Geetha, Doreswamy Yathirajan, Hemmige S. Parkin, Sean |
author_sort | Anil Kumar, Haleyur G. |
collection | PubMed |
description | The crystal structure and a Hirshfeld surface analysis of the substituted anilinium salt 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate, C(8)H(14)N(2)O(+)·2Cl(−)·H(2)O, at low temperature (90 K) are presented. The organic cation is essentially planar: the r.m.s. deviation of its non-hydrogen atoms (aside from the two methyl groups) is 0.0045 Å. The methyl carbons are 1.3125 (12) Å and 1.1278 (12) Å either side of the mean plane. The crystal packing involves extensive hydrogen bonding of types O—H⋯Cl, N—H⋯Cl, N—H⋯O(W), and O(W)—H(W)⋯Cl (where W = water), which arrange into chains of R (2) (4)(12) motifs that combine to form corrugated layers parallel to (10 [Image: see text] ). Atom–atom contacts for the cation primarily involve hydrogen, leading to the most abundant coverage percentages being 51.3% (H⋯H), 23.0% (H⋯Cl), 12.9% (H⋯O), and 9.7% (C⋯H). |
format | Online Article Text |
id | pubmed-10483561 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-104835612023-09-08 Crystal structure studies and Hirshfeld surface analysis of 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate at 90 K Anil Kumar, Haleyur G. Mohan Kumar, Thaluru M. Divakara, Thayamma R. Geetha, Doreswamy Yathirajan, Hemmige S. Parkin, Sean Acta Crystallogr E Crystallogr Commun Research Communications The crystal structure and a Hirshfeld surface analysis of the substituted anilinium salt 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate, C(8)H(14)N(2)O(+)·2Cl(−)·H(2)O, at low temperature (90 K) are presented. The organic cation is essentially planar: the r.m.s. deviation of its non-hydrogen atoms (aside from the two methyl groups) is 0.0045 Å. The methyl carbons are 1.3125 (12) Å and 1.1278 (12) Å either side of the mean plane. The crystal packing involves extensive hydrogen bonding of types O—H⋯Cl, N—H⋯Cl, N—H⋯O(W), and O(W)—H(W)⋯Cl (where W = water), which arrange into chains of R (2) (4)(12) motifs that combine to form corrugated layers parallel to (10 [Image: see text] ). Atom–atom contacts for the cation primarily involve hydrogen, leading to the most abundant coverage percentages being 51.3% (H⋯H), 23.0% (H⋯Cl), 12.9% (H⋯O), and 9.7% (C⋯H). International Union of Crystallography 2023-08-23 /pmc/articles/PMC10483561/ /pubmed/37693672 http://dx.doi.org/10.1107/S2056989023007223 Text en © Anil Kumar 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 Anil Kumar, Haleyur G. Mohan Kumar, Thaluru M. Divakara, Thayamma R. Geetha, Doreswamy Yathirajan, Hemmige S. Parkin, Sean Crystal structure studies and Hirshfeld surface analysis of 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate at 90 K |
title | Crystal structure studies and Hirshfeld surface analysis of 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate at 90 K |
title_full | Crystal structure studies and Hirshfeld surface analysis of 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate at 90 K |
title_fullStr | Crystal structure studies and Hirshfeld surface analysis of 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate at 90 K |
title_full_unstemmed | Crystal structure studies and Hirshfeld surface analysis of 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate at 90 K |
title_short | Crystal structure studies and Hirshfeld surface analysis of 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate at 90 K |
title_sort | crystal structure studies and hirshfeld surface analysis of 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate at 90 k |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10483561/ https://www.ncbi.nlm.nih.gov/pubmed/37693672 http://dx.doi.org/10.1107/S2056989023007223 |
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