Information card for entry 2004773

Structure parameters

• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: o1cc(c(=O)c2ccc(OC(C)C)cc12)c1ccccc1
• Title of publication: Ipriflavone, an Antiostheophorotic Agent
• Authors of publication: Böcskei, Z.; Simon, K.; Varga, M.; Hermecz, I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 1022 - 1024
• a: 7 ± 0.004 Å
• b: 30.605 ± 0.005 Å
• c: 7.151 ± 0.003 Å
• α: 90°
• β: 110.32 ± 0.04°
• γ: 90°
• Cell volume: 1436.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1986
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections: 0.3279
• Weighted residual factors for significantly intense reflections: 0.2047
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes