Information card for entry 4515661

Structure parameters

• Formula: C14 H22 F3 N O2
• Calculated formula: C14 H22 F3 N O2
• SMILES: FC(F)(F)[C@H]1C=C[C@H](NC(=O)OC(C)(C)C)CCCC1.FC(F)(F)[C@@H]1C=C[C@@H](NC(=O)OC(C)(C)C)CCCC1
• 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: 11.8893 ± 0.00018 Å
• b: 5.2263 ± 0.00008 Å
• c: 24.518 ± 0.0004 Å
• α: 90°
• β: 96.137 ± 0.0012°
• γ: 90°
• Cell volume: 1514.75 ± 0.04 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No