Information card for entry 2100632

Structure parameters

• Formula: C52 H52 O10
• Calculated formula: C52 H52 O10
• SMILES: COc1c2C=CC(Oc2cc2c1c(=O)c(co2)c1ccc(cc1)OCC=C(C)C)(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: 11.9602 ± 0.0003 Å
• b: 18.6249 ± 0.0005 Å
• c: 19.9648 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4447.3 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections included in the refinement: 0.0213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No