Dataset Information
Racemic 2'-hydroxy-4',4'-dimethylpyran-1,5-dihydroxyxanthone monohydrate.
Ontology highlight
ABSTRACT: The title xanthone (systematic name
3,6,11-trihy-droxy-1,1-dimethyl-2,3-di-hydro-chromeno[2,3-f]chromen-7-one monohydrate), known as pruniflorone N, crystallized as a monohydrate, C18H16O6·H2O. The three ring systems of the xanthone skeleton are approximately coplanar, with an r.m.s. deviation of 0.0270?(1)?Å from the plane through the 14 non-H atoms. The O atoms of the two hy-droxy substituents on the benzene rings also lie close to this plane, with deviations of 0.019?(1) and 0.070?(1)?Å. The 2'-hy-droxy-4',4'-di-methyl-pyran ring is disordered over two positions with a 0.798?(3):0.202?(3) site-occupancy ratio. An intra-molecular O-H?O hydrogen bond generates an S(6) ring motif. In the crystal, the xanthone and water mol-ecules are linked into a three-dimensional network by O-H?O hydrogen bonds and weak C-H?O inter-actions. ?-? inter-actions, with centroid-centroid distances of 3.5982?(7), 3.6081?(7) and 3.6456?(7)?Å, are also observed.
SUBMITTER: Boonnak N
PROVIDER: S-EPMC3884455 | biostudies-literature | 2013
REPOSITORIES: biostudies-literature
Publications
Racemic 2'-hydroxy-4',4'-dimethylpyran-1,5-dihydroxyxanthone monohydrate.
Acta crystallographica. Section E, Structure reports online 20130821 Pt 9
<h4>The title xanthone (systematic name</h4>3,6,11-trihy-droxy-1,1-dimethyl-2,3-di-hydro-chromeno[2,3-f]chromen-7-one monohydrate), known as pruniflorone N, crystallized as a monohydrate, C18H16O6·H2O. The three ring systems of the xanthone skeleton are approximately coplanar, with an r.m.s. deviation of 0.0270 (1) Å from the plane through the 14 non-H atoms. The O atoms of the two hy-droxy substituents on the benzene rings also lie close to this plane, with deviations of 0.019 (1) and 0.070 (1) ...[more]