Information card for entry 1542753

Structure parameters

• Formula: C20 H18 O6
• Calculated formula: C20 H18 O6
• SMILES: C12=C(C(=O)c3c(c(c(c(c3O2)C)OC)C)OC)OCc2c1c(ccc2)O
• Title of publication: Bougainvinones A‒H, Peltogynoids from the Stem Bark of PurpleBougainvillea spectabilisand Their Cytotoxic Activity
• Authors of publication: Do, Lien T. M.; Aree, Thammarat; Siripong, Pongpun; Pham, Tuyen N. K.; Nguyen, Phung K. P.; Tip-pyang, Santi
• Journal of publication: Journal of Natural Products
• Year of publication: 2016
• a: 11.2187 ± 0.0006 Å
• b: 15.6963 ± 0.001 Å
• c: 9.3981 ± 0.0006 Å
• α: 90°
• β: 90.354 ± 0.005°
• γ: 90°
• Cell volume: 1654.9 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1471
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No