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Crystal structure and Hirshfeld surface analysis of 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl­benzene­sulfonate

In the title mol­ecular salt, C(9)H(10)N(5) (+)·C(7)H(7)O(3)S(−), the asymmetric unit consists of a 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methyl­benzene­sulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and am...

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Autores principales: Sangeetha, Ramalingam, Balasubramani, Kasthuri, Thanigaimani, Kaliyaperumal, Jose Kavitha, Savaridasson
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6072993/
https://www.ncbi.nlm.nih.gov/pubmed/30116584
http://dx.doi.org/10.1107/S2056989018010368
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author Sangeetha, Ramalingam
Balasubramani, Kasthuri
Thanigaimani, Kaliyaperumal
Jose Kavitha, Savaridasson
author_facet Sangeetha, Ramalingam
Balasubramani, Kasthuri
Thanigaimani, Kaliyaperumal
Jose Kavitha, Savaridasson
author_sort Sangeetha, Ramalingam
collection PubMed
description In the title mol­ecular salt, C(9)H(10)N(5) (+)·C(7)H(7)O(3)S(−), the asymmetric unit consists of a 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methyl­benzene­sulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and amino-group N atoms are involved in hydrogen bonding with the sulfonate O atoms through a pair of inter­molecular N—H⋯O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with R (2) (2)(8) graph-set notation. The inversion-related mol­ecules are further linked by four N—H⋯O inter­molecular inter­actions to produce a complementary DDAA (D = donor, A = acceptor) hydrogen-bonded array, forming R (2) (2)(8), R (4) (2)(8) and R (2) (2)(8) ring motifs. The centrosymmetrically paired cations form R (2) (2)(8) ring motifs through base-pairing via N—H⋯N hydrogen bonds. In addition, another R (3) (3)(10) motif is formed between centrosymetrically paired cations and a sulfonate anion via N—H⋯O hydrogen bonds. The crystal structure also features weak S=O⋯π and π–π inter­actions. Hirshfeld surface and fingerprint plots were employed in order to further study the inter­molecular inter­actions.
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spelling pubmed-60729932018-08-16 Crystal structure and Hirshfeld surface analysis of 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl­benzene­sulfonate Sangeetha, Ramalingam Balasubramani, Kasthuri Thanigaimani, Kaliyaperumal Jose Kavitha, Savaridasson Acta Crystallogr E Crystallogr Commun Research Communications In the title mol­ecular salt, C(9)H(10)N(5) (+)·C(7)H(7)O(3)S(−), the asymmetric unit consists of a 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methyl­benzene­sulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and amino-group N atoms are involved in hydrogen bonding with the sulfonate O atoms through a pair of inter­molecular N—H⋯O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with R (2) (2)(8) graph-set notation. The inversion-related mol­ecules are further linked by four N—H⋯O inter­molecular inter­actions to produce a complementary DDAA (D = donor, A = acceptor) hydrogen-bonded array, forming R (2) (2)(8), R (4) (2)(8) and R (2) (2)(8) ring motifs. The centrosymmetrically paired cations form R (2) (2)(8) ring motifs through base-pairing via N—H⋯N hydrogen bonds. In addition, another R (3) (3)(10) motif is formed between centrosymetrically paired cations and a sulfonate anion via N—H⋯O hydrogen bonds. The crystal structure also features weak S=O⋯π and π–π inter­actions. Hirshfeld surface and fingerprint plots were employed in order to further study the inter­molecular inter­actions. International Union of Crystallography 2018-07-27 /pmc/articles/PMC6072993/ /pubmed/30116584 http://dx.doi.org/10.1107/S2056989018010368 Text en © Sangeetha et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ 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.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Sangeetha, Ramalingam
Balasubramani, Kasthuri
Thanigaimani, Kaliyaperumal
Jose Kavitha, Savaridasson
Crystal structure and Hirshfeld surface analysis of 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl­benzene­sulfonate
title Crystal structure and Hirshfeld surface analysis of 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl­benzene­sulfonate
title_full Crystal structure and Hirshfeld surface analysis of 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl­benzene­sulfonate
title_fullStr Crystal structure and Hirshfeld surface analysis of 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl­benzene­sulfonate
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl­benzene­sulfonate
title_short Crystal structure and Hirshfeld surface analysis of 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl­benzene­sulfonate
title_sort crystal structure and hirshfeld surface analysis of 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl­benzene­sulfonate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6072993/
https://www.ncbi.nlm.nih.gov/pubmed/30116584
http://dx.doi.org/10.1107/S2056989018010368
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