Information card for entry 4121476

Structure parameters

• Common name: TAF89C
• Chemical name: toste97
• Formula: C21 H17 Br F N O
• Calculated formula: C21 H17 Br F N O
• SMILES: c1(ccc(cc1)Br)C[C@H](c1ccccc1C(=O)Nc1ccccc1)F
• Title of publication: Asymmetric palladium-catalyzed directed intermolecular fluoroarylation of styrenes.
• Authors of publication: Talbot, Eric P. A.; Fernandes, Talita de A; McKenna, Jeffrey M.; Toste, F. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 11
• Pages of publication: 4101 - 4104
• a: 5.0571 ± 0.0002 Å
• b: 21.8253 ± 0.0008 Å
• c: 15.7019 ± 0.0006 Å
• α: 90°
• β: 92.918 ± 0.002°
• γ: 90°
• Cell volume: 1730.81 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No