Information card for entry 7111741

Structure parameters

• Formula: C13 H12 Br N O3
• Calculated formula: C13 H12 Br N O3
• SMILES: Brc1ccc(N2C(=O)[C@H](CC2=O)CC(=O)C)cc1
• Title of publication: Enantioselective Michael addition of ketones to maleimides catalyzed by bifunctional monosulfonyl DPEN salt
• Authors of publication: Yu, Feng; Sun, Xiaomin; Jin, Zhichao; Wen, Shigang; Liang, Xinmiao; Ye, Jinxing
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 4589 - 4591
• a: 6.3371 ± 0.0016 Å
• b: 11.773 ± 0.003 Å
• c: 17.66 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1317.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No