Information card for entry 1520456

Structure parameters

• Formula: C21 H17 Br F3 N O2
• Calculated formula: C21 H17 Br F3 N O2
• SMILES: Brc1ccc([C@@H]([C@]23c4ccccc4N([C@H]2OCC3)C(=O)C(F)(F)F)C=C)cc1
• Title of publication: Ligand-enabled Ir-catalyzed intermolecular diastereoselective and enantioselective allylic alkylation of 3-substituted indoles
• Authors of publication: Zhang, Xiao; Liu, Wen-Bo; Tu, Hang-Fei; You, Shu-Li
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4525
• a: 9.1964 ± 0.001 Å
• b: 13.4028 ± 0.0016 Å
• c: 15.611 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1924.2 ± 0.4 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: 0.0963
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No