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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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Detalles Bibliográficos
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
Descripción
Sumario: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).