Information card for entry 2208967

Structure parameters

• Common name: Gerontoxanthone monohydrate
• Chemical name: 4-(1,1-Dimethylprop-2-enyl)-1,3,5,6-tetrahydroxy-2-(3-methylbut-2-enyl)-9H- xanthen-9-one monohydrate
• Formula: C23 H26 O7
• Calculated formula: C23 H26 O7
• SMILES: Oc1c(c(O)c(c2Oc3c(C(=O)c12)ccc(O)c3O)C(C=C)(C)C)CC=C(C)C.O
• Title of publication: 4-(1,1-Dimethylprop-2-enyl)-1,3,5,6-tetrahydroxy-2-(3-methylbut-2-enyl)-9<i>H</i>-xanthen-9-one monohydrate
• Authors of publication: Nawong Boonnak; Suchada Chantrapromma; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o2034 - o2036
• a: 10.0244 ± 0.0006 Å
• b: 19.7901 ± 0.0011 Å
• c: 11.7645 ± 0.0005 Å
• α: 90°
• β: 116.217 ± 0.004°
• γ: 90°
• Cell volume: 2093.8 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes