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2-Amino-4-methoxy-6-methylpyrimidin-1-ium picrate
In the title salt, C(6)H(10)N(3)O(+)·C(6)H(2)N(3)O(7) (−), the dihedral angle between the mean planes of the benzene and pyridine rings is 3.1 (1)°. In the cation, the methoxy group is almost coplanar with the pyridine ring [C—O—C—N = −0.6 (2)°]. The p-nitro [C—C—N—O = −1.17 (19)°] and one o-nitro...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979045/ https://www.ncbi.nlm.nih.gov/pubmed/21579227 http://dx.doi.org/10.1107/S1600536810014583 |
Sumario: | In the title salt, C(6)H(10)N(3)O(+)·C(6)H(2)N(3)O(7) (−), the dihedral angle between the mean planes of the benzene and pyridine rings is 3.1 (1)°. In the cation, the methoxy group is almost coplanar with the pyridine ring [C—O—C—N = −0.6 (2)°]. The p-nitro [C—C—N—O = −1.17 (19)°] and one o-nitro [C—C—N—O = 1.83 (19)°] group in the anion are essentially coplanar with the benzene ring. The other disordered o-nitro group containing the major occupancy [0.868 (6)] O atom is twisted −29.0 (2)° from the mean plane of the benzene ring. A bifurcated N—H⋯(O.O) hydrogen bond and weak C—H⋯O intermolecular interaction between the cation and anion produce a network of infinite O—H⋯O—H⋯O—H chains along the c axis in the [101] plane which helps to establish crystal packing. Comparison to a DFT computational calculation indicates that significant conformational changes occur in the free state. |
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