Information card for entry 1503904

Structure parameters

• Formula: C20 H23 Br O5
• Calculated formula: C20 H23 Br O5
• SMILES: Brc1ccc([C@H]2C[C@@](OC3=C2C(=O)CC(C3)(C)C)(O)C(=O)OCC)cc1
• Title of publication: Catalytic, asymmetric Michael reactions of cyclic diketones with beta,gamma-unsaturated alpha-ketoesters.
• Authors of publication: Calter, Michael A.; Wang, Jun
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2205 - 2208
• a: 10.795 ± 0.002 Å
• b: 12.833 ± 0.003 Å
• c: 13.549 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1877 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0746
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No