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Crystal structure of 2,4-di­amino-6-oxo-3,6-di­hydro­pyrimidin-1-ium p-toluene­sulfonate

In the title salt, C(4)H(7)N(4)O(+)·C(7)H(7)O(3)S(−), the 2,6-di­amino-4-oxo-1,3-di­hydro­pyrimidin-1-ium cation inter­acts with the sulfonate group of the p-toluene­sulfonate anion via a pair of N—H⋯O hydrogen bonds, forming a hetero-synthon R (2) (2)(8) that mimics the role of a carboxyl­ate. The...

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Autores principales: Mamallan, Krishnasamy, Tagore, Sadasivam Sharmila, Gomathi, Sundaramoorthy, Sethuraman, Velusamy
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420137/
https://www.ncbi.nlm.nih.gov/pubmed/25995859
http://dx.doi.org/10.1107/S2056989015006787
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author Mamallan, Krishnasamy
Tagore, Sadasivam Sharmila
Gomathi, Sundaramoorthy
Sethuraman, Velusamy
author_facet Mamallan, Krishnasamy
Tagore, Sadasivam Sharmila
Gomathi, Sundaramoorthy
Sethuraman, Velusamy
author_sort Mamallan, Krishnasamy
collection PubMed
description In the title salt, C(4)H(7)N(4)O(+)·C(7)H(7)O(3)S(−), the 2,6-di­amino-4-oxo-1,3-di­hydro­pyrimidin-1-ium cation inter­acts with the sulfonate group of the p-toluene­sulfonate anion via a pair of N—H⋯O hydrogen bonds, forming a hetero-synthon R (2) (2)(8) that mimics the role of a carboxyl­ate. The self-assembled cations form a homo-synthon R (2) (1)(6) motif which is further linked with the sulfonate anion via N—H⋯O hydrogen bonds to generate an R (3) (2)(10) ring motif. The three motifs are fused together and extended as supra­molecular ribbons along the b-axis direction. Adjacent ribbons are further linked via N—H⋯O hydrogen bonds to form an annulus, with an R (4) (4)(20) ring motif, resulting in a tunnel-like arrangement propagating along [010]. There are slipped parallel π–π stacking inter­actions [inter-centroid distance = 3.6539 (7) Å], between the tunnel-like polymer chains, forming slabs parallel to (100).
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spelling pubmed-44201372015-05-20 Crystal structure of 2,4-di­amino-6-oxo-3,6-di­hydro­pyrimidin-1-ium p-toluene­sulfonate Mamallan, Krishnasamy Tagore, Sadasivam Sharmila Gomathi, Sundaramoorthy Sethuraman, Velusamy Acta Crystallogr E Crystallogr Commun Research Communications In the title salt, C(4)H(7)N(4)O(+)·C(7)H(7)O(3)S(−), the 2,6-di­amino-4-oxo-1,3-di­hydro­pyrimidin-1-ium cation inter­acts with the sulfonate group of the p-toluene­sulfonate anion via a pair of N—H⋯O hydrogen bonds, forming a hetero-synthon R (2) (2)(8) that mimics the role of a carboxyl­ate. The self-assembled cations form a homo-synthon R (2) (1)(6) motif which is further linked with the sulfonate anion via N—H⋯O hydrogen bonds to generate an R (3) (2)(10) ring motif. The three motifs are fused together and extended as supra­molecular ribbons along the b-axis direction. Adjacent ribbons are further linked via N—H⋯O hydrogen bonds to form an annulus, with an R (4) (4)(20) ring motif, resulting in a tunnel-like arrangement propagating along [010]. There are slipped parallel π–π stacking inter­actions [inter-centroid distance = 3.6539 (7) Å], between the tunnel-like polymer chains, forming slabs parallel to (100). International Union of Crystallography 2015-04-11 /pmc/articles/PMC4420137/ /pubmed/25995859 http://dx.doi.org/10.1107/S2056989015006787 Text en © Mamallan et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Mamallan, Krishnasamy
Tagore, Sadasivam Sharmila
Gomathi, Sundaramoorthy
Sethuraman, Velusamy
Crystal structure of 2,4-di­amino-6-oxo-3,6-di­hydro­pyrimidin-1-ium p-toluene­sulfonate
title Crystal structure of 2,4-di­amino-6-oxo-3,6-di­hydro­pyrimidin-1-ium p-toluene­sulfonate
title_full Crystal structure of 2,4-di­amino-6-oxo-3,6-di­hydro­pyrimidin-1-ium p-toluene­sulfonate
title_fullStr Crystal structure of 2,4-di­amino-6-oxo-3,6-di­hydro­pyrimidin-1-ium p-toluene­sulfonate
title_full_unstemmed Crystal structure of 2,4-di­amino-6-oxo-3,6-di­hydro­pyrimidin-1-ium p-toluene­sulfonate
title_short Crystal structure of 2,4-di­amino-6-oxo-3,6-di­hydro­pyrimidin-1-ium p-toluene­sulfonate
title_sort crystal structure of 2,4-di­amino-6-oxo-3,6-di­hydro­pyrimidin-1-ium p-toluene­sulfonate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420137/
https://www.ncbi.nlm.nih.gov/pubmed/25995859
http://dx.doi.org/10.1107/S2056989015006787
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