Information card for entry 4128504

Structure parameters

• Formula: C19 H22 F N
• Calculated formula: C19 H22 F N
• SMILES: F[C@@H](c1ccccc1)[C@@H](N1CCCCC1)c1ccccc1
• Title of publication: Hydrogen Bonding Phase-Transfer Catalysis with Potassium Fluoride: Enantioselective Synthesis of β-Fluoroamines.
• Authors of publication: Pupo, Gabriele; Vicini, Anna Chiara; Ascough, David M. H.; Ibba, Francesco; Christensen, Kirsten E.; Thompson, Amber L.; Brown, John M.; Paton, Robert S.; Gouverneur, Véronique
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 7
• Pages of publication: 2878 - 2883
• a: 8.4671 ± 0.0002 Å
• b: 11.6731 ± 0.0003 Å
• c: 16.0818 ± 0.0004 Å
• α: 90°
• β: 100.441 ± 0.002°
• γ: 90°
• Cell volume: 1563.16 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9985
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No