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Redetermination of orotic acid monohydrate
The crystal structure of the title compound, which is also known as vitamin B(13) (systematic name: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate), C(5)H(4)N(2)O(4)·H(2)O, was reported for the first time by Takusagawa & Shimada [Bull. Chem. Soc. Jpn (1973 ▶), 46, 2011–20...
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2008
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2961056/ https://www.ncbi.nlm.nih.gov/pubmed/21202053 http://dx.doi.org/10.1107/S160053680800562X |
Sumario: | The crystal structure of the title compound, which is also known as vitamin B(13) (systematic name: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate), C(5)H(4)N(2)O(4)·H(2)O, was reported for the first time by Takusagawa & Shimada [Bull. Chem. Soc. Jpn (1973 ▶), 46, 2011–2019]. The present redetermination provides more precise values of the molecular geometry. The asymmetric unit comprises a planar diketo tautomer and a solvent water molecule. In the crystal structure, molecules are connected by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds involving NH groups, two carbonyl O atoms and the solvent water molecule. |
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