Information card for entry 4507768

Structure parameters

• Formula: C11 H13 F3 N2 O7
• Calculated formula: C11 H13 F3 N2 O7
• SMILES: FC(F)(F)[C@@H]([C@](N(=O)=O)(C)C(=O)OC)CC(=O)N1C(=O)OCC1
• 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: 6.0338 ± 0.0007 Å
• b: 7.3229 ± 0.0008 Å
• c: 32.512 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1436.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No