Information card for entry 4515660

Structure parameters

• Formula: C18 H22 Cl3 F3 N2 O4 S
• Calculated formula: C18 H22 Cl3 F3 N2 O4 S
• SMILES: S(=O)(=O)(N[C@@]1(C[C@@H]2C([C@@H]2C[C@H]1C(F)(F)F)(C)C)C)c1ccc(N(=O)=O)cc1.ClC(Cl)Cl
• 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: 6.1287 ± 0.0003 Å
• b: 17.2349 ± 0.0008 Å
• c: 21.6302 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2284.74 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No