Information card for entry 2238553

Structure parameters

• Common name: Pruniflorone N
• Chemical name: 3,6,11-Trihydroxy-1,1-dimethyl-2,3-dihydrochromeno[2,3-<i>f</i>]chromen-7-one monohydrate
• Formula: C18 H18 O7
• Calculated formula: C18 H18 O7
• SMILES: OC1Oc2cc(O)c3c(c2C(C1)(C)C)oc1c(c3=O)cccc1O.O
• Title of publication: Racemic 2'-hydroxy-4',4'-dimethylpyran-1,5-dihydroxyxanthone monohydrate
• Authors of publication: Boonnak, Nawong; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1456 - o1457
• a: 9.8965 ± 0.0002 Å
• b: 15.2329 ± 0.0003 Å
• c: 20.1122 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3031.96 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes