Acta Crystallographica Section E

Structure Reports Online

Volume 68, Part 1 (January 2012)


organic compounds



kj2193 scheme

Acta Cryst. (2012). E68, o32-o33    [ doi:10.1107/S1600536811051221 ]

4',5-Dihydroxy-7-methoxyflavanone dihydrate

I. Brito, J. Bórquez, M. Simirgiotis, A. Cárdenas and M. López-Rodríguez

Abstract: The title compound, C16H14O5·2H2O [systematic name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one dihydrate], is a natural phytoalexin flavone isolated from the native chilean species Heliotropium taltalense and crystallizes with an organic molecule and two water molecules in the asymmetric unit. The 5-hydroxy group forms a strong intramolecular hydrogen bond with the carbonyl group, resulting in a six-membered ring. In the crystal, the components are linked by O-H...O hydrogen bonds, forming a three-dimensional network. The 4-hydroxyphenyl benzene ring is bonded equatorially to the pyrone ring, which adopts a slightly distorted sofa conformation. The title compound is the hydrated form of a previously reported structure [Shoja (1990). Acta Cryst. C46, 1969-1971]. There are only slight variations in the molecular geometry between the two compounds.


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