Information card for entry 4107460

Structure parameters

• Formula: C34 H32 Br2 Cl2 O10
• Calculated formula: C34 H32 Br2 Cl2 O10
• SMILES: Brc1ccc([C@@H]2[C@H]([C@]3(C(=O)O[C@@H]2C=C3Cl)O)C(=O)C)cc1.C(=O)(C)OCC
• Title of publication: Enantioselective Diels-Alder Reaction of Simple α,β-Unsaturated Ketones with a Cinchona Alkaloid Catalyst
• Authors of publication: Ravi P. Singh; Keith Bartelson; Yi Wang; Heng Su; Xiaojie Lu; Li Deng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2422 - 2423
• a: 12.2732 ± 0.0009 Å
• b: 10.6002 ± 0.0007 Å
• c: 13.1907 ± 0.0009 Å
• α: 90°
• β: 95.895 ± 0.003°
• γ: 90°
• Cell volume: 1707 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8504
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No