Information card for entry 2100631

Structure parameters

• Common name: O,O-Dimethylalpinumisoflavone
• Formula: C22 H20 O5
• Calculated formula: C22 H20 O5
• SMILES: COc1c2C=CC(Oc2cc2c1c(=O)c(co2)c1ccc(cc1)OC)(C)C
• Title of publication: Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone
• Authors of publication: R. Kingsford-Adaboh; B. Dittrich; C. B. Hübschle; W. S. K. Gbewonyo; H. Okamoto; M. Kimura; H. Ishida
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: 843 - 849
• a: 9.0604 ± 0.0007 Å
• b: 19.0147 ± 0.0014 Å
• c: 10.5963 ± 0.0008 Å
• α: 90°
• β: 101.333 ± 0.002°
• γ: 90°
• Cell volume: 1789.9 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No