Information card for entry 7153581

Structure parameters

• Formula: C18 H17 F3 N2 O5
• Calculated formula: C18 H17 F3 N2 O5
• SMILES: COc1ccc(cc1)C=NO[C@@](CN(=O)=O)(C(F)(F)F)c1ccc(cc1)OC
• Title of publication: Enantioselective organocatalytic oxa-Michael addition of oximes to β-CF3-β-disubstituted nitroalkenes: efficient synthesis of β-amino-α-trifluoromethyl alcohols.
• Authors of publication: Liu, Feng-Lei; Chen, Jia-Rong; Feng, Bin; Hu, Xiao-Qiang; Ye, Li-Hua; Lu, Liang-Qiu; Xiao, Wen-Jing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1057 - 1060
• a: 9.293 ± 0.003 Å
• b: 9.873 ± 0.003 Å
• c: 10.265 ± 0.003 Å
• α: 90°
• β: 98.175 ± 0.016°
• γ: 90°
• Cell volume: 932.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2612
• Residual factor for significantly intense reflections: 0.2246
• Weighted residual factors for significantly intense reflections: 0.5764
• Weighted residual factors for all reflections included in the refinement: 0.621
• Goodness-of-fit parameter for all reflections included in the refinement: 2.269
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No