Information card for entry 4031748

Structure parameters

• Formula: C4 H8 Cl F2 N O2
• Calculated formula: C4 H8 Cl F2 N O2
• SMILES: [Cl-].FC(F)(CC(=O)O)C[NH3+]
• Title of publication: Radical Reactions of Alkyl 2-Bromo-2,2-difluoroacetates with Vinyl Ethers: "Omitted" Examples and Application for the Synthesis of 3,3-Difluoro-GABA.
• Authors of publication: Kondratov, Ivan S.; Bugera, Maksym Ya; Tolmachova, Nataliya A.; Posternak, Ganna G.; Daniliuc, Constantin G.; Haufe, Günter
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12258 - 12264
• a: 4.7744 ± 0.0001 Å
• b: 16.1844 ± 0.0004 Å
• c: 8.8835 ± 0.0002 Å
• α: 90°
• β: 96.455 ± 0.001°
• γ: 90°
• Cell volume: 682.08 ± 0.03 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No