Information card for entry 4507770

Structure parameters

• Formula: C7 H10 F3 N O3
• Calculated formula: C7 H10 F3 N O3
• SMILES: O=C1N(O)[C@]([C@@H](C1)C(F)(F)F)(CO)C
• 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: 7.0694 ± 0.001 Å
• b: 7.0694 ± 0.001 Å
• c: 35.24 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1761.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No