Information card for entry 2235235

Structure parameters

• Common name: 9-hydroxy-5,10-dimethoxy-2,2-dimethyl-11-(3-methylbut-2-en-1-yl)- 2,3,4,12-tetrahydro-1,7-dioxatetraphen-12-one
• Chemical name: 3-<i>O</i>-methyl-1-isomangostin
• Formula: C25 H28 O6
• Calculated formula: C25 H28 O6
• SMILES: O1c2cc(OC)c3c(OC(CC3)(C)C)c2C(=O)c2c1cc(O)c(OC)c2CC=C(C)C
• Title of publication: 3-<i>O</i>-Methyl-1-isomangostin
• Authors of publication: Boonnak, Nawong; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1950 - o1951
• a: 10.8635 ± 0.0009 Å
• b: 16.6117 ± 0.0013 Å
• c: 13.4146 ± 0.0008 Å
• α: 90°
• β: 118.843 ± 0.005°
• γ: 90°
• Cell volume: 2120.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0646
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes