Information card for entry 4124874

Structure parameters

• Formula: C41 H27 B Br2 O5
• Calculated formula: C41 H27 B Br2 O5
• SMILES: Brc1cc2c(cccc2)c2c3c(O[B]4(Oc12)Oc1c(C(/C=C/c2ccccc2)=[O]4)cccc1)c(Br)cc1c3cccc1.Oc1ccccc1
• 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: 10.2781 ± 0.0004 Å
• b: 12.6985 ± 0.0004 Å
• c: 15.9497 ± 0.0005 Å
• α: 90°
• β: 95.976 ± 0.002°
• γ: 90°
• Cell volume: 2070.39 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No