Information card for entry 7153999

Structure parameters

• Formula: C12 H14 F5 N O2 S2
• Calculated formula: C12 H14 F5 N O2 S2
• SMILES: c1ccc(C(=O)C([C@H](C(F)(F)F)NS(C(C)(C)C)=O)(F)F)s1
• Title of publication: Generalized access to fluorinated β-keto amino compounds through asymmetric additions of α,α-difluoroenolates to CF3-sulfinylimine.
• Authors of publication: Xie, Chen; Wu, Lingmin; Mei, Haibo; Soloshonok, Vadim A.; Han, Jianlin; Pan, Yi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 39
• Pages of publication: 7836 - 7843
• a: 6.255 ± 0.0018 Å
• b: 18.15 ± 0.0012 Å
• c: 16.43 ± 0.0012 Å
• α: 90°
• β: 96.804 ± 0.003°
• γ: 90°
• Cell volume: 1852.1 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No