Information card for entry 7107163

Structure parameters

• Formula: C22 H22 Br N O3
• Calculated formula: C22 H22 Br N O3
• SMILES: Brc1ccc([C@H]([C@@]2(OC(=NC2=O)c2ccccc2)CCC)CC(=O)C)cc1
• Title of publication: Highly diastereoselective and enantioselective Michael addition of 5H-oxazol-4-ones to ?,?-unsaturated ketones catalyzed by a new bifunctional organocatalyst with broad substrate scope and applicability
• Authors of publication: Huicai Huang; Kailong Zhu; Wenbin Wu; Zhichao Jin; Jinxing Ye
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 461
• a: 12.773 ± 0.003 Å
• b: 6.0463 ± 0.0013 Å
• c: 13.4 ± 0.003 Å
• α: 90°
• β: 90.851 ± 0.003°
• γ: 90°
• Cell volume: 1034.8 ± 0.4 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: 0.0468
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No