Information card for entry 4507772

Structure parameters

• Formula: C12 H12 F3 N O3 S
• Calculated formula: C12 H12 F3 N O3 S
• SMILES: FC(F)(F)[C@@H]1CC(=O)N(S(=O)(=O)c2ccc(cc2)C)C1
• Title of publication: Enantioselective Organocatalytic Michael Addition of Nitroalkanes and Other Nucleophiles to β-Trifluoromethylated Acrylamides
• Authors of publication: Wen, Lele; Yin, Liang; Shen, Qilong; Lu, Long
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 502
• a: 5.1139 ± 0.0009 Å
• b: 6.3453 ± 0.0011 Å
• c: 11.289 ± 0.002 Å
• α: 82.575 ± 0.003°
• β: 79.056 ± 0.003°
• γ: 68.124 ± 0.003°
• Cell volume: 333.07 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No