Information card for entry 4103558

Structure parameters

• Formula: C21 H18 O2
• Calculated formula: C21 H18 O2
• SMILES: [C@@]1(C[C@@H]1C(=O)c1c(cccc1)O)(C)c1ccc2ccccc2c1
• Title of publication: Enantioselective Desymmetrization of Cyclopropenes by Hydroacylation
• Authors of publication: Diem H. T. Phan; Kevin G. M. Kou; Vy M. Dong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16354 - 16355
• a: 5.7856 ± 0.0001 Å
• b: 12.5864 ± 0.0002 Å
• c: 22.2215 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1618.17 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No