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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...

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Autores principales: Anil Kumar, Haleyur G., Mohan Kumar, Thaluru M., Divakara, Thayamma R., Geetha, Doreswamy, Yathirajan, Hemmige S., Parkin, Sean
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
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).
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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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