Information card for entry 7108563

Structure parameters

• Formula: C18 H18 O5
• Calculated formula: C18 H18 O5
• SMILES: c12OC[C@H](C(=O)c1cccc2)c1c(OC)cc(OC)cc1OC
• Title of publication: Enantioselective construction of sterically hindered tertiary alpha-aryl ketones: a catalytic asymmetric synthesis of isoflavanones
• Authors of publication: Michael Carrol; Helge Muller-Bunz; Patrick J. Guiry
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11142
• a: 9.2264 ± 0.0001 Å
• b: 6.84999 ± 0.00009 Å
• c: 12.2116 ± 0.0002 Å
• α: 90°
• β: 99.843 ± 0.001°
• γ: 90°
• Cell volume: 760.422 ± 0.018 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No