Information card for entry 4102382

Structure parameters

• Formula: C21 H19 Br F3 N O
• Calculated formula: C21 H19 Br F3 N O
• SMILES: Brc1cccc(c1)[C@H](NC(=O)C(F)(F)F)[C@@H]1CCCC=C1c1ccccc1.Brc1cccc(c1)[C@@H](NC(=O)C(F)(F)F)[C@H]1CCCC=C1c1ccccc1
• Title of publication: Tandem Processes Identified from Reaction Screening: Nucleophilic Addition to Aryl N-Phosphinylimines Employing La(III)-TFAA Activation
• Authors of publication: Hidenori Kinoshita; Oscar J. Ingham; Winnie W. Ong; Aaron B. Beeler; John A. Porco
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 6412 - 6418
• a: 10.4731 ± 0.0004 Å
• b: 10.016 ± 0.0004 Å
• c: 18.348 ± 0.0007 Å
• α: 90°
• β: 104.366 ± 0.002°
• γ: 90°
• Cell volume: 1864.5 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0555
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No