Information card for entry 4036499

Structure parameters

• Formula: C13 H12 Br N O3
• Calculated formula: C13 H12 Br N O3
• SMILES: Brc1cc2[C@@]3(OC(=O)C[C@H]3C)C(=O)N(c2cc1)C
• Title of publication: Organocatalytic Asymmetric Michael/Cyclization Cascade Reactions of 3-Hydroxyoxindoles/3-Aminooxindoles with α,β-Unsaturated Acyl Phosphonates for the Construction of Spirocyclic Oxindole-γ-lactones/lactams.
• Authors of publication: Chen, Lin; Wu, Zhi-Jun; Zhang, Ming-Liang; Yue, Deng-Feng; Zhang, Xiao-Mei; Xu, Xiao-Ying; Yuan, Wei-Cheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12668 - 12675
• a: 9.5256 ± 0.0007 Å
• b: 9.8263 ± 0.001 Å
• c: 14.0527 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1315.35 ± 0.19 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.1078
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No