Information card for entry 4027778

Structure parameters

• Formula: C22 H21 Br N2 O4
• Calculated formula: C22 H21 Br N2 O4
• SMILES: Brc1ccc([C@@H]2[C@]3([C@H](c4ccccc4N3C(=O)C)N(C2)C(=O)C)C(=O)OC)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: 8.302 ± 0.01 Å
• b: 9.769 ± 0.012 Å
• c: 13.135 ± 0.016 Å
• α: 90°
• β: 99.38 ± 0.011°
• γ: 90°
• Cell volume: 1051 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No