Redetermination of orotic acid monohydrate

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—H...O, N—H...O and C—H...O hydrogen bonds involving NH groups, two carbonyl O atoms and the solvent water molecule.

Abstract licence: CC BY

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