Information card for entry 4126411

Structure parameters

• Formula: C13 H18 F N O2
• Calculated formula: C13 H18 F N O2
• SMILES: FCC(NC(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Exploiting a "Beast" in Carbenoid Chemistry: Development of a Straightforward Direct Nucleophilic Fluoromethylation Strategy.
• Authors of publication: Parisi, Giovanna; Colella, Marco; Monticelli, Serena; Romanazzi, Giuseppe; Holzer, Wolfgang; Langer, Thierry; Degennaro, Leonardo; Pace, Vittorio; Luisi, Renzo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 5.3296 ± 0.0002 Å
• b: 10.3296 ± 0.0003 Å
• c: 12.0234 ± 0.0004 Å
• α: 74.8164 ± 0.0008°
• β: 85.3302 ± 0.0009°
• γ: 75.455 ± 0.0008°
• Cell volume: 618.25 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No