Information card for entry 4026180

Structure parameters

• Formula: C18 H15 Br N2 O4
• Calculated formula: C18 H15 Br N2 O4
• SMILES: Brc1ccc(cc1)[C@H]([C@H]1C(=O)c2ccccc2N1C(=O)C)CN(=O)=O.Brc1ccc(cc1)[C@@H]([C@@H]1C(=O)c2ccccc2N1C(=O)C)CN(=O)=O
• Title of publication: Asymmetric Michael Addition of 1-Acetylindolin-3-ones to β-Nitrostyrenes Catalyzed by Bifunctional Thioureas: A Simple Access to 2-Functionalized Indoles
• Authors of publication: Yao-Zong Liu; Rui-Ling Cheng; Peng-Fei Xu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2884 - 2887
• a: 8.87 ± 0.006 Å
• b: 11.581 ± 0.007 Å
• c: 17.35 ± 0.012 Å
• α: 90°
• β: 99.727 ± 0.011°
• γ: 90°
• Cell volume: 1757 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No