Information card for entry 4130823

Structure parameters

• Formula: C14 H18 F7 N O2
• Calculated formula: C14 H18 F7 N O2
• SMILES: FC(C1CC=C(CNC(=O)OC(C(F)(F)F)C(F)(F)F)CC1)(C)C
• Title of publication: Iron(II)-Catalyzed Intermolecular Aminofluorination of Unfunctionalized Olefins Using Fluoride Ion.
• Authors of publication: Lu, Deng-Fu; Zhu, Cheng-Liang; Sears, Jeffrey D.; Xu, Hao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 35
• Pages of publication: 11360 - 11367
• a: 14.135 ± 0.006 Å
• b: 12.502 ± 0.006 Å
• c: 9.632 ± 0.004 Å
• α: 90°
• β: 100.507 ± 0.006°
• γ: 90°
• Cell volume: 1673.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No