Information card for entry 1516113

Structure parameters

• Formula: C11 H12 F N O2
• Calculated formula: C11 H12 F N O2
• SMILES: F[C@@](c1ccccc1)([C@H]1NC(=O)OC1)C.F[C@](c1ccccc1)([C@@H]1NC(=O)OC1)C
• Title of publication: Iron(II)-Catalyzed Intramolecular Olefin Aminofluorination.
• Authors of publication: Lu, Deng-Fu; Liu, Guan-Sai; Zhu, Cheng-Liang; Yuan, Bo; Xu, Hao
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2912 - 2915
• a: 11.272 ± 0.002 Å
• b: 5.8049 ± 0.001 Å
• c: 16.158 ± 0.003 Å
• α: 90°
• β: 108.477 ± 0.003°
• γ: 90°
• Cell volume: 1002.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No