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4',5-Dihy-droxy-7-meth-oxy-flavanone dihydrate.

ABSTRACT: The title compound, C(16)H(14)O(5)·2H(2)O [systematic name: 5-hy-droxy-2-(4-hy-droxy-phen-yl)-7-meth-oxy-chroman-4-one dihydrate], is a natural phytoalexin flavone isolated from the native chilean species Heliotropium taltalense and crystallizes with an organic mol-ecule and two water mol-ecules in the asymmetric unit. The 5-hy-droxy group forms a strong intra-molecular 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-hy-droxy-phenyl 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 mol-ecular geometry between the two compounds.

SUBMITTER: Brito I

PROVIDER: S-EPMC3254395 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature

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4',5-Dihy-droxy-7-meth-oxy-flavanone dihydrate.

Brito Iván I Bórquez Jorge J Simirgiotis Mario M Cárdenas Alejandro A López-Rodríguez Matías M

Acta crystallographica. Section E, Structure reports online 20111207 Pt 1

The title compound, C(16)H(14)O(5)·2H(2)O [systematic name: 5-hy-droxy-2-(4-hy-droxy-phen-yl)-7-meth-oxy-chroman-4-one dihydrate], is a natural phytoalexin flavone isolated from the native chilean species Heliotropium taltalense and crystallizes with an organic mol-ecule and two water mol-ecules in the asymmetric unit. The 5-hy-droxy group forms a strong intra-molecular hydrogen bond with the carbonyl group, resulting in a six-membered ring. In the crystal, the components are linked by O-H⋯O hyd ...[more]

PMID: 22259537

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