Information card for entry 4129406

Structure parameters

• Chemical name: 2,2,2-trifluoro-N-((S)-2-(methoxymethyl)pyrrolidin-1-yl)-N-((2R,3R)-3-phenylpent-4-en-2-yl)acetamide
• Formula: C19 H25 F3 N2 O2
• Calculated formula: C19 H25 F3 N2 O2
• SMILES: FC(F)(F)C(=O)N(N1[C@H](COC)CCC1)[C@@H]([C@@H](c1ccccc1)C=C)C
• Title of publication: Formaldehyde N,N-dialkylhydrazones as neutral formyl anion equivalents in iridium-catalyzed asymmetric allylic substitution.
• Authors of publication: Breitler, Simon; Carreira, Erick M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 16
• Pages of publication: 5296 - 5299
• a: 8.2312 ± 0.0005 Å
• b: 12.0232 ± 0.0007 Å
• c: 18.8874 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1869.2 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0287
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No