Information card for entry 4122620

Structure parameters

• Formula: C14 H12 Cl2 F3 N O5
• Calculated formula: C14 H12 Cl2 F3 N O5
• SMILES: Clc1cc(Cl)c(cc1)C(=O)O[C@H]1OCC[C@H]1NC(=O)OCC(F)(F)F
• Title of publication: Iron(II)-catalyzed intermolecular amino-oxygenation of olefins through the N-O bond cleavage of functionalized hydroxylamines.
• Authors of publication: Lu, Deng-Fu; Zhu, Cheng-Liang; Jia, Zhen-Xin; Xu, Hao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 38
• Pages of publication: 13186 - 13189
• a: 4.8784 ± 0.0008 Å
• b: 10.6424 ± 0.0017 Å
• c: 15.881 ± 0.003 Å
• α: 99.955 ± 0.002°
• β: 96.953 ± 0.002°
• γ: 90.633 ± 0.002°
• Cell volume: 805.7 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No