Information card for entry 4027777

Structure parameters

• Formula: C20 H17 Br N2 O6
• Calculated formula: C20 H17 Br N2 O6
• SMILES: Brc1ccc([C@H]([C@@]2(N(c3c(cccc3)C2=O)C(=O)C)C(=O)OC)CN(=O)=O)cc1
• Title of publication: Organocatalytic Asymmetric Michael Addition of Oxindoles to Nitroolefins for the Synthesis of 2,2-Disubstituted Oxindoles Bearing Adjacent Quaternary and Tertiary Stereocenters
• Authors of publication: Cheng-Yong Jin; Yao Wang; Yao-Zong Liu; Chao Shen; Peng-Fei Xu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 11307 - 11312
• a: 12.6 ± 0.03 Å
• b: 9.57 ± 0.03 Å
• c: 17.72 ± 0.05 Å
• α: 90°
• β: 105.88 ± 0.02°
• γ: 90°
• Cell volume: 2055 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1502
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No