Information card for entry 4103794

Structure parameters

• Formula: C24 H28 O4
• Calculated formula: C24 H28 O4
• SMILES: O1[C@H]([C@H](C[C@@]1(Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)C)c1ccccc1.O1[C@@H]([C@@H](C[C@]1(Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)C)c1ccccc1
• Title of publication: Unusually Reactive and Selective Carbonyl Ylides for Three-Component Cycloaddition Reactions
• Authors of publication: Andrew DeAngelis; Michael T. Taylor; Joseph M. Fox
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 1101 - 1105
• a: 19.862 ± 0.003 Å
• b: 9.3987 ± 0.0013 Å
• c: 22.279 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4159 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No