Information card for entry 4105858

Structure parameters

• Formula: C35 H27 Cl N2 O6
• Calculated formula: C35 H27 Cl N2 O6
• SMILES: Clc1ccc([C@H]2[C@H](C(=O)OCc3ccccc3)[C@@]3(C(=O)N(C(=O)Nc4ccccc4)c4ccccc34)C=C2C(=O)OC)cc1
• Title of publication: Core-Structure-Motivated Design of a Phosphine-Catalyzed [3 + 2] Cycloaddition Reaction: Enantioselective Syntheses of Spirocyclopenteneoxindoles
• Authors of publication: Bin Tan; Nuno R. Candeias; Carlos F. Barbas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 4672 - 4675
• a: 7.8804 ± 0.0004 Å
• b: 10.097 ± 0.0005 Å
• c: 18.4834 ± 0.001 Å
• α: 90°
• β: 95.244 ± 0.004°
• γ: 90°
• Cell volume: 1464.54 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0417
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No