Information card for entry 2207756

Structure parameters

• Common name: β-mangostin
• Chemical name: 1,6-Dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one
• Formula: C25 H28 O6
• Calculated formula: C25 H28 O6
• SMILES: Oc1c(c(OC)cc2Oc3c(C(=O)c12)c(c(OC)c(O)c3)CC=C(C)C)CC=C(C)C
• Title of publication: 1,6-Dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-butenyl)-9<i>H</i>-xanthen-9-one
• Authors of publication: Suchada Chantrapromma; Nawong Boonnak; Hoong-Kun Fun; Chatchanok Karalai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o360 - o362
• a: 7.8938 ± 0.0001 Å
• b: 10.1976 ± 0.0001 Å
• c: 13.7937 ± 0.0002 Å
• α: 79.311 ± 0.001°
• β: 80.926 ± 0.001°
• γ: 87.85 ± 0.001°
• Cell volume: 1077.4 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes