Information card for entry 1501840

Structure parameters

• Formula: C18 H20 Br2 O4
• Calculated formula: C18 H20 Br2 O4
• SMILES: COc1cc(CCc2cc(OC)c(cc2Br)OC)c(cc1OC)Br
• Title of publication: Total synthesis of the marine metabolite (±)-polysiphenol via highly regioselective intramolecular oxidative coupling.
• Authors of publication: Barrett, Tim N.; Braddock, D. Christopher; Monta, Anna; Webb, Michael R.; White, Andrew J. P.
• Journal of publication: Journal of natural products
• Year of publication: 2011
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1980 - 1984
• a: 4.58461 ± 0.00019 Å
• b: 7.2511 ± 0.0002 Å
• c: 27.3156 ± 0.0009 Å
• α: 90°
• β: 94.269 ± 0.004°
• γ: 90°
• Cell volume: 905.55 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No