Information card for entry 4103795

Structure parameters

• Formula: C24 H24 O6
• Calculated formula: C24 H24 O6
• SMILES: O=C1OC(=O)[C@H]2[C@@H]1[C@H](O[C@]2(C(=O)OC(C)(C)C)Cc1ccccc1)c1ccccc1.O=C1OC(=O)[C@@H]2[C@H]1[C@@H](O[C@@]2(C(=O)OC(C)(C)C)Cc1ccccc1)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: 11.765 ± 0.004 Å
• b: 15.839 ± 0.005 Å
• c: 22.419 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4178 ± 2 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: 0.1157
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No