Acta Cryst. (2008). E64, o656  [ doi:10.1107/S160053680800562X ]

Redetermination of orotic acid monohydrate

G. Portalone

Abstract: The crystal structure of the title compound, which is also known as vitamin B₁₃ (systematic name: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate), C₅H₄N₂O₄·H₂O, 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-HO, N-HO and C-HO hydrogen bonds involving NH groups, two carbonyl O atoms and the solvent water molecule.

Online 5 March 2008

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