Information card for entry 1555008

Structure parameters

• Formula: C28 H31 F2 N O2
• Calculated formula: C28 H31 F2 N O2
• SMILES: F[C@@H](c1ccc(F)cc1)[C@H](N([C@@H](c1ccccc1)C)Cc1ccccc1)C(=O)OC(C)(C)C
• Title of publication: Asymmetric Synthesis of Substituted anti-β-Fluorophenylalanines.
• Authors of publication: Davies, Stephen G.; Fletcher, Ai M.; Frost, Aileen B.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2254 - 2257
• a: 7.90952 ± 0.00011 Å
• b: 16.3522 ± 0.0003 Å
• c: 9.53794 ± 0.00013 Å
• α: 90°
• β: 95.6737 ± 0.0013°
• γ: 90°
• Cell volume: 1227.58 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No