Information card for entry 4105859

Structure parameters

• Formula: C30 H32 Cl N O7
• Calculated formula: C30 H32 Cl N O7
• SMILES: Clc1ccc(cc1)[C@H]1[C@@H]([C@@]2(C=C1C(=O)OC)c1ccccc1N(C2=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• 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: 9.4 ± 0.0018 Å
• b: 10.1544 ± 0.0019 Å
• c: 30.775 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2937.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No