Information card for entry 7154949

Structure parameters

• Formula: C14 H12 F3 N O4
• Calculated formula: C14 H12 F3 N O4
• SMILES: FC(N1C(=O)c2ccccc2C1=O)(C(=O)OC)CCC(F)F
• Title of publication: Synthesis of α,ω-polyfluorinated α-amino acid derivatives and δ,δ-difluoronorvaline.
• Authors of publication: Ulbrich, Dirk; Daniliuc, Constantin G.; Haufe, Günter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2755 - 2767
• a: 13.663 ± 0.0001 Å
• b: 7.8244 ± 0.0001 Å
• c: 13.7079 ± 0.0001 Å
• α: 90°
• β: 109.783 ± 0.001°
• γ: 90°
• Cell volume: 1378.95 ± 0.02 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No