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A redetermination from the original data of the crystal structure of 2-amino-4,6-di­meth­oxy­pyrimidin-1-ium 4-amino­benzoate

The title structure, C(6)H(9.5)N(3)O(2) (0.5+)·C(7)H(6.5)NO(2) (0.5−), which might be named schematically as 2-amino-4,6-di­meth­oxy­pyrimidine-(μ(2)-hydrogen)-4-amino­benzoate to indicate a bridging H atom, has been redetermined from the data published by Thanigaimani, Mu­thiah & Lynch [Acta Cr...

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Autor principal: Fábry, Jan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4910325/
https://www.ncbi.nlm.nih.gov/pubmed/27375878
http://dx.doi.org/10.1107/S2056989016004321
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author Fábry, Jan
author_facet Fábry, Jan
author_sort Fábry, Jan
collection PubMed
description The title structure, C(6)H(9.5)N(3)O(2) (0.5+)·C(7)H(6.5)NO(2) (0.5−), which might be named schematically as 2-amino-4,6-di­meth­oxy­pyrimidine-(μ(2)-hydrogen)-4-amino­benzoate to indicate a bridging H atom, has been redetermined from the data published by Thanigaimani, Mu­thiah & Lynch [Acta Cryst. (2006), E62, o2976–o2978]. The improvement of the present redetermination consists in a released geometry of the primary amine groups, which were originally assumed to be planar, as well as in a redetermination of the position of the hy­droxy H atom. This H atom, whose parameters were originally constrained, turns out to be situated about the centre of the O⋯N hydrogen bond in two disordered positions with occupancies of 0.5 each.
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spelling pubmed-49103252016-07-01 A redetermination from the original data of the crystal structure of 2-amino-4,6-di­meth­oxy­pyrimidin-1-ium 4-amino­benzoate Fábry, Jan Acta Crystallogr E Crystallogr Commun Research Communications The title structure, C(6)H(9.5)N(3)O(2) (0.5+)·C(7)H(6.5)NO(2) (0.5−), which might be named schematically as 2-amino-4,6-di­meth­oxy­pyrimidine-(μ(2)-hydrogen)-4-amino­benzoate to indicate a bridging H atom, has been redetermined from the data published by Thanigaimani, Mu­thiah & Lynch [Acta Cryst. (2006), E62, o2976–o2978]. The improvement of the present redetermination consists in a released geometry of the primary amine groups, which were originally assumed to be planar, as well as in a redetermination of the position of the hy­droxy H atom. This H atom, whose parameters were originally constrained, turns out to be situated about the centre of the O⋯N hydrogen bond in two disordered positions with occupancies of 0.5 each. International Union of Crystallography 2016-03-18 /pmc/articles/PMC4910325/ /pubmed/27375878 http://dx.doi.org/10.1107/S2056989016004321 Text en © Jan Fábry 2016 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
Fábry, Jan
A redetermination from the original data of the crystal structure of 2-amino-4,6-di­meth­oxy­pyrimidin-1-ium 4-amino­benzoate
title A redetermination from the original data of the crystal structure of 2-amino-4,6-di­meth­oxy­pyrimidin-1-ium 4-amino­benzoate
title_full A redetermination from the original data of the crystal structure of 2-amino-4,6-di­meth­oxy­pyrimidin-1-ium 4-amino­benzoate
title_fullStr A redetermination from the original data of the crystal structure of 2-amino-4,6-di­meth­oxy­pyrimidin-1-ium 4-amino­benzoate
title_full_unstemmed A redetermination from the original data of the crystal structure of 2-amino-4,6-di­meth­oxy­pyrimidin-1-ium 4-amino­benzoate
title_short A redetermination from the original data of the crystal structure of 2-amino-4,6-di­meth­oxy­pyrimidin-1-ium 4-amino­benzoate
title_sort redetermination from the original data of the crystal structure of 2-amino-4,6-di­meth­oxy­pyrimidin-1-ium 4-amino­benzoate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4910325/
https://www.ncbi.nlm.nih.gov/pubmed/27375878
http://dx.doi.org/10.1107/S2056989016004321
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