Information card for entry 2100630

Structure parameters

• Common name: 4-O-Methylalpinumisoflavone
• Formula: C21 H18 O5
• Calculated formula: C21 H18 O5
• SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(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: 8.367 ± 0.0002 Å
• b: 8.4724 ± 0.0002 Å
• c: 23.6852 ± 0.0005 Å
• α: 90°
• β: 92.514 ± 0.001°
• γ: 90°
• Cell volume: 1677.39 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections included in the refinement: 0.0208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1422
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No