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2-Isopropyl-6-methyl-4-oxo-3,4-dihydro-pyrimidin-1-ium 2-carb-oxy-4,6-dinitro-phenolate monohydrate.

ABSTRACT: In the title mol-ecular salt, C(8)H(13)N(2)O(+)·C(7)H(3)N(2)O(7) (-)·H(2)O, the pyrimidinium cation is essentially planar, with a maximum deviation of 0.009?(1)?Å. The cation undergoes an enol-keto tautomerism during the crystallization. In the crystal, the ion pairs and water mol-ecules are connected via O-H?O, N-H?O and C-H?O hydrogen bonds, forming two-dimensional networks parallel to the bc plane. There is an intra-molecular O-H?O hydrogen bond in the 3,5-dinitro-salicylate anion, which generates an S(6) ring motif.

SUBMITTER: Hemamalini M

PROVIDER: S-EPMC3009185 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

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2-Isopropyl-6-methyl-4-oxo-3,4-dihydro-pyrimidin-1-ium 2-carb-oxy-4,6-dinitro-phenolate monohydrate.

Hemamalini Madhukar M Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20101030 Pt 11

In the title mol-ecular salt, C(8)H(13)N(2)O(+)·C(7)H(3)N(2)O(7) (-)·H(2)O, the pyrimidinium cation is essentially planar, with a maximum deviation of 0.009 (1) Å. The cation undergoes an enol-keto tautomerism during the crystallization. In the crystal, the ion pairs and water mol-ecules are connected via O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds, forming two-dimensional networks parallel to the bc plane. There is an intra-molecular O-H⋯O hydrogen bond in the 3,5-dinitro-salicylate anion, which gene ...[more]

PMID: 21589119

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