Information card for entry 1501839

Structure parameters

• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• SMILES: COc1cc(CCc2ccc(c(c2)OC)OC)ccc1OC
• 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: 5.63332 ± 0.00009 Å
• b: 10.58166 ± 0.00016 Å
• c: 13.6258 ± 0.0002 Å
• α: 90°
• β: 101.109 ± 0.0016°
• γ: 90°
• Cell volume: 797.01 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No