Information card for entry 4103797

Structure parameters

• Formula: C31 H29 N O6
• Calculated formula: C31 H29 N O6
• SMILES: C1(=O)N(c2ccccc2O1)C(=O)[C@@H]1[C@@H]2[C@H]1[C@H](c1ccccc1)O[C@]2(Cc1ccccc1)C(=O)OC(C)(C)C.C1(=O)N(c2ccccc2O1)C(=O)[C@H]1[C@H]2[C@@H]1[C@@H](c1ccccc1)O[C@@]2(Cc1ccccc1)C(=O)OC(C)(C)C
• 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: 8.252 ± 0.003 Å
• b: 9.571 ± 0.003 Å
• c: 17.007 ± 0.005 Å
• α: 97.352 ± 0.004°
• β: 97.916 ± 0.004°
• γ: 101.042 ± 0.004°
• Cell volume: 1289.2 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No