Information card for entry 7108109

Structure parameters

• Formula: C23 H23 Br2 N3 O3
• Calculated formula: C23 H23 Br2 N3 O3
• SMILES: Brc1ccc2c(c1)[C@](C(=O)N2C)(c1cn(c2ccc(Br)cc12)C)NC(=O)OC(C)(C)C
• Title of publication: The highly enantioselective addition of indoles and pyrroles to isatins-derived N-Boc ketimines catalyzed by chiral phosphoric acids
• Authors of publication: Jingchao Feng; Wenjin Yan; Dong Wang; Peng Li; Quantao Sun; Rui Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8003
• a: 40.74 ± 0.03 Å
• b: 9.259 ± 0.006 Å
• c: 12.727 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4801 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1488
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No