Information card for entry 4021682

Structure parameters

• Formula: C17 H21 F3 N2 O5
• Calculated formula: C17 H21 F3 N2 O5
• SMILES: O1[C@@H]([C@H](NC(=O)c2ccc(N(=O)=O)cc2)[C@H](CC)C(F)(F)F)COC1(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: 9.2107 ± 0.0012 Å
• b: 10.4318 ± 0.0013 Å
• c: 20.222 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1943 ± 0.4 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: 0.1229
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.724
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No