Information card for entry 4021681

Structure parameters

• Formula: C17 H18 F3 N O6
• Calculated formula: C17 H18 F3 N O6
• SMILES: FC(F)(F)[C@H]([C@H](OC(=O)c1ccc(N(=O)=O)cc1)[C@@H]1OC(OC1)(C)C)C=C
• Title of publication: Indium-Mediated Diastereoselective Allylation of D- and L-Glyceraldimines with 4-Bromo-1,1,1-trifluoro-2-butene: Highly Stereoselective Synthesis of 4,4,4-Trifluoroisoleucines and 4,4,4-Trifluorovaline
• Authors of publication: Qi Chen; Xiao-Long Qiu; Feng-Ling Qing
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3762 - 3767
• a: 6.5866 ± 0.0007 Å
• b: 10.7519 ± 0.0011 Å
• c: 25.662 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1817.3 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No