Information card for entry 1507939

Structure parameters

• Formula: C45 H39 Cl N2 O7
• Calculated formula: C45 H39 Cl N2 O7
• SMILES: Clc1ccc(cc1)C(=O)[C@H]1[C@]2(c3ccccc3N(C(=O)C)C2=O)[C@@](O)(c2ccccc2)C[C@@]21C(=O)N(c1c2cccc1)Cc1ccccc1.O(C(=O)C)CC
• Title of publication: Construction of bispirooxindoles containing three quaternary stereocentres in a cascade using a single multifunctional organocatalyst.
• Authors of publication: Tan, Bin; Candeias, Nuno R.; Barbas, 3rd, Carlos F
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 473 - 477
• a: 9.7093 ± 0.0006 Å
• b: 11.9854 ± 0.0008 Å
• c: 15.6951 ± 0.0011 Å
• α: 90°
• β: 93.883 ± 0.005°
• γ: 90°
• Cell volume: 1822.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No