Information card for entry 4117207

Structure parameters

• Common name: 4-Bromobenzoate of Asymmetric Dihydroxylation Product from Dihydro-fluroanthene
• Formula: C23 H17 Br O3
• Calculated formula: C23 H17 Br O3
• SMILES: O[C@@]12c3ccccc3c3cccc(c13)CC[C@H]2OC(=O)c1ccc(Br)cc1
• Title of publication: A Critical Analysis of the Mechanistic Basis of Enantioselectivity in the Bis-Cinchona Alkaloid Catalyzed Dihydroxylation of Olefins
• Authors of publication: E. J. Corey; Mark C. Noe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 11038 - 11053
• a: 8.3839 ± 0.0011 Å
• b: 12.1229 ± 0.0014 Å
• c: 18.411 ± 0.002 Å
• α: 90°
• β: 91.233 ± 0.009°
• γ: 90°
• Cell volume: 1870.8 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections: 0.1319
• Weighted residual factors for significantly intense reflections: 0.1078
• Goodness-of-fit parameter for all reflections: 1.007
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No