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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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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2016
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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 |
Sumario: | 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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