Information card for entry 4124875

Structure parameters

• Formula: C26 H23 Br O2
• Calculated formula: C26 H23 Br O2
• SMILES: Brc1ccc([C@@H]2C=C(C[C@@H](c3ccccc3)[C@@H]2C(=O)c2c(O)cccc2)C)cc1
• Title of publication: Asymmetric Syntheses of the Flavonoid Diels-Alder Natural Products Sanggenons C and O.
• Authors of publication: Qi, Chao; Xiong, Yuan; Eschenbrenner-Lux, Vincent; Cong, Huan; Porco, Jr, John A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 3
• Pages of publication: 798 - 801
• a: 11.8799 ± 0.001 Å
• b: 12.0496 ± 0.0012 Å
• c: 14.8783 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2129.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No