Information card for entry 4135143

Structure parameters

• Formula: C25 H29 Cl F N O
• Calculated formula: C25 H29 Cl F N O
• SMILES: FC[C@@H](OCc1ccccc1)C[NH+](CC)C(c1ccccc1)c1ccccc1.[Cl-]
• Title of publication: Hydrogen Bonding Phase-Transfer Catalysis with Ionic Reactants: Enantioselective Synthesis of γ-Fluoroamines.
• Authors of publication: Roagna, Giulia; Ascough, David M. H.; Ibba, Francesco; Vicini, Anna Chiara; Fontana, Alberto; Christensen, Kirsten E.; Peschiulli, Aldo; Oehlrich, Daniel; Misale, Antonio; Trabanco, Andrés A; Paton, Robert S.; Pupo, Gabriele; Gouverneur, Veronique
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 9.9804 ± 0.0001 Å
• b: 8.616 ± 0.0001 Å
• c: 12.822 ± 0.0001 Å
• α: 90°
• β: 102.111 ± 0.0012°
• γ: 90°
• Cell volume: 1078.04 ± 0.019 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0268
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for all reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9949
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No