Information card for entry 7155207

Structure parameters

• Formula: C11 H10 F N O2
• Calculated formula: C11 H10 F N O2
• SMILES: c1ccccc1/C=C(F)/N1C(=O)OCC1
• Title of publication: (IPr)CuF-catalyzed α-site regiocontrolled trans-hydrofluorination of ynamides.
• Authors of publication: Zhu, Guohao; Qiu, Shineng; Xi, Yang; Ding, Yao; Zhang, Dongming; Zhang, Rong; He, Guangke; Zhu, Hongjun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 32
• Pages of publication: 7746 - 7753
• a: 7.106 ± 0.006 Å
• b: 6.266 ± 0.006 Å
• c: 22.6 ± 0.02 Å
• α: 90°
• β: 96.873 ± 0.014°
• γ: 90°
• Cell volume: 999.1 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No