Information card for entry 7152747

Structure parameters

• Formula: C15 H16 F3 N O3
• Calculated formula: C15 H16 F3 N O3
• SMILES: C1[C@H](Cc2ccccc2)N(C(=O)O1)C(=O)C[C@@H](C(F)(F)F)C
• Title of publication: Conjugate hydrotrifluoromethylation of α,β-unsaturated acyl-oxazolidinones: synthesis of chiral fluorinated amino acids.
• Authors of publication: Erdbrink, Holger; Peuser, Ilona; Gerling, Ulla I. M.; Lentz, Dieter; Koksch, Beate; Czekelius, Constantin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 43
• Pages of publication: 8583 - 8586
• a: 5.409 ± 0.002 Å
• b: 11.831 ± 0.005 Å
• c: 22.811 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1459.8 ± 1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No