Cargando…
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...
Autor principal: | |
---|---|
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 |
_version_ | 1782437998281883648 |
---|---|
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. |
format | Online Article Text |
id | pubmed-4910325 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT fabryjan aredeterminationfromtheoriginaldataofthecrystalstructureof2amino46dimethoxypyrimidin1ium4aminobenzoate AT fabryjan redeterminationfromtheoriginaldataofthecrystalstructureof2amino46dimethoxypyrimidin1ium4aminobenzoate |