Information card for entry 4129404

Structure parameters

• Chemical name: 2,2,2-trifluoro-N-((2R,3R)-3-phenylpent-4-en-2-yl)acetamide
• Formula: C13 H14 F3 N O
• Calculated formula: C13 H14 F2.997 N O
• 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: 5.0858 ± 0.0005 Å
• b: 8.4697 ± 0.0009 Å
• c: 29.59 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1274.6 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No