Information card for entry 4118581

Structure parameters

• Formula: C18 H16 Br2 I N O2
• Calculated formula: C18 H16 Br2 I N O2
• SMILES: Ic1c(C[C@]2(Nc3ccc(Br)cc3C2)C(=O)OCC)cc(Br)cc1
• Title of publication: Copper-Catalyzed Desymmetric Intramolecular Ullmann C-N Coupling: An Enantioselective Preparation of Indolines
• Authors of publication: Fengtao Zhou; Jiajia Guo; Jianguang Liu; Ke Ding; Shouyun Yu; Qian Cai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 14326 - 14329
• a: 5.76968 ± 0.00013 Å
• b: 12.3217 ± 0.0003 Å
• c: 26.6953 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1897.83 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No