Information card for entry 4515663

Structure parameters

• Formula: C19 H25 F3 N2 O4
• Calculated formula: C19 H25 F3 N2 O4
• SMILES: FC(F)(F)[C@@H]1N(c2c([C@H]1NC(=O)OC(C)(C)C)cccc2)C(=O)OC(C)(C)C.FC(F)(F)[C@H]1N(c2c([C@@H]1NC(=O)OC(C)(C)C)cccc2)C(=O)OC(C)(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: 14.9198 ± 0.0003 Å
• b: 13.8571 ± 0.0003 Å
• c: 9.9498 ± 0.0002 Å
• α: 90°
• β: 95.4351 ± 0.0015°
• γ: 90°
• Cell volume: 2047.82 ± 0.07 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: 0.0931
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No