2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-5-yl)imino­meth­yl]pyridinium chloride monohydrate

The title compound, C(12)H(14)N(5)O(2) (+)·Cl(−)·H(2)O, is the monohydrate of the hydro­chloride of an oxopurine-derived Schiff base in which protonation took place at the pyridine N atom. The organic cation is essentially planar (r.m.s. of all fitted non-H atoms = 0.0373 Å). In the crystal, N—H⋯O a...

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Autores principales: Booysen, Irvin, Ismail, Muhammed, Gerber, Thomas, Hosten, Eric, Betz, Richard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200829/
https://www.ncbi.nlm.nih.gov/pubmed/22065128
http://dx.doi.org/10.1107/S1600536811033307
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author Booysen, Irvin
Ismail, Muhammed
Gerber, Thomas
Hosten, Eric
Betz, Richard
author_facet Booysen, Irvin
Ismail, Muhammed
Gerber, Thomas
Hosten, Eric
Betz, Richard
author_sort Booysen, Irvin
collection PubMed
description The title compound, C(12)H(14)N(5)O(2) (+)·Cl(−)·H(2)O, is the monohydrate of the hydro­chloride of an oxopurine-derived Schiff base in which protonation took place at the pyridine N atom. The organic cation is essentially planar (r.m.s. of all fitted non-H atoms = 0.0373 Å). In the crystal, N—H⋯O and N—H⋯Cl hydrogen bonds as well as C—H⋯O and C—H⋯Cl contacts connect the different entities into a three-dimensional network. The shortest centroid–centroid distance between two pyrimidine rings is 3.6364 (9) Å.
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spelling pubmed-32008292011-11-06 2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-5-yl)imino­meth­yl]pyridinium chloride monohydrate Booysen, Irvin Ismail, Muhammed Gerber, Thomas Hosten, Eric Betz, Richard Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(12)H(14)N(5)O(2) (+)·Cl(−)·H(2)O, is the monohydrate of the hydro­chloride of an oxopurine-derived Schiff base in which protonation took place at the pyridine N atom. The organic cation is essentially planar (r.m.s. of all fitted non-H atoms = 0.0373 Å). In the crystal, N—H⋯O and N—H⋯Cl hydrogen bonds as well as C—H⋯O and C—H⋯Cl contacts connect the different entities into a three-dimensional network. The shortest centroid–centroid distance between two pyrimidine rings is 3.6364 (9) Å. International Union of Crystallography 2011-08-27 /pmc/articles/PMC3200829/ /pubmed/22065128 http://dx.doi.org/10.1107/S1600536811033307 Text en © Booysen et al. 2011 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 Organic Papers
Booysen, Irvin
Ismail, Muhammed
Gerber, Thomas
Hosten, Eric
Betz, Richard
2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-5-yl)imino­meth­yl]pyridinium chloride monohydrate
title 2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-5-yl)imino­meth­yl]pyridinium chloride monohydrate
title_full 2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-5-yl)imino­meth­yl]pyridinium chloride monohydrate
title_fullStr 2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-5-yl)imino­meth­yl]pyridinium chloride monohydrate
title_full_unstemmed 2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-5-yl)imino­meth­yl]pyridinium chloride monohydrate
title_short 2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-5-yl)imino­meth­yl]pyridinium chloride monohydrate
title_sort 2-[(e)-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-5-yl)imino­meth­yl]pyridinium chloride monohydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200829/
https://www.ncbi.nlm.nih.gov/pubmed/22065128
http://dx.doi.org/10.1107/S1600536811033307
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