Information card for entry 4106705

Structure parameters

• Formula: C21 H16 O3
• Calculated formula: C21 H16 O3
• SMILES: O=C(c1cc2ccccc2cc1)[C@@]1(c2ccccc2)C(=O)OCC1
• Title of publication: Enantioselective Acylation of Silyl Ketene Acetals through Fluoride Anion-Binding Catalysis
• Authors of publication: James A. Birrell; Jean-Nicolas Desrosiers; Eric N. Jacobsen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13872 - 13875
• a: 5.7685 ± 0.0003 Å
• b: 10.6003 ± 0.0005 Å
• c: 12.1274 ± 0.0006 Å
• α: 90°
• β: 94.518 ± 0.002°
• γ: 90°
• Cell volume: 739.26 ± 0.06 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: 0.0218
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No