Information card for entry 1507940

Structure parameters

• Formula: C36 H29 Cl N2 O6
• Calculated formula: C36 H29 Cl N2 O6
• SMILES: Clc1ccc2[C@@]3([C@@](O)(c4ccccc4)C[C@]4([C@H]3C(=O)OC)c3ccccc3N(Cc3ccccc3)C4=O)C(=O)N(c2c1)C(=O)C
• 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: 9.4062 ± 0.0006 Å
• b: 27.3462 ± 0.0017 Å
• c: 12.0053 ± 0.0008 Å
• α: 90°
• β: 97.589 ± 0.001°
• γ: 90°
• Cell volume: 3061 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No