Information card for entry 7152745

Structure parameters

• Formula: C20 H25 F3 N2 O5
• Calculated formula: C20 H25 F3 N2 O5
• SMILES: C1(=O)N([C@H](CO1)Cc1ccccc1)C(=O)[C@H]([C@@H](C(F)(F)F)C)NC(=O)OC(C)(C)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: 6.3446 ± 0.0001 Å
• b: 16.7461 ± 0.0002 Å
• c: 19.6159 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2084.14 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No