Information card for entry 1501841

Structure parameters

• Formula: C18 H18 Br2 O4
• Calculated formula: C18 H18 Br2 O4
• SMILES: COc1c(Br)cc(cc1OC)/C=C/c1cc(Br)c(c(c1)OC)OC
• 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: 4.39738 ± 0.00009 Å
• b: 13.7231 ± 0.0003 Å
• c: 14.4505 ± 0.0004 Å
• α: 90°
• β: 94.203 ± 0.002°
• γ: 90°
• Cell volume: 869.68 ± 0.04 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No