Information card for entry 4515662

Structure parameters

• Formula: C16 H26 F3 N O2
• Calculated formula: C16 H26 F3 N O2
• SMILES: FC(F)(F)C[C@@]1(NC(=O)OC(C)(C)C)[C@H]2C([C@H](C2)CC1)(C)C
• Title of publication: Iron(II)-Catalyzed Azidotrifluoromethylation of Olefins and N-Heterocycles for Expedient Vicinal Trifluoromethyl Amine Synthesis.
• Authors of publication: Zhu, Cheng-Liang; Wang, Cheng; Qin, Qi-Xue; Yruegas, Sam; Martin, Caleb D.; Xu, Hao
• Journal of publication: ACS catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 5032 - 5037
• a: 11.579 ± 0.0003 Å
• b: 16.9733 ± 0.0005 Å
• c: 18.2465 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3586.05 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No