Information card for entry 4515659

Structure parameters

• Formula: C15 H19 F3 N2 O4 S
• Calculated formula: C15 H19 F3 N2 O4 S
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CCCCCC1)C(F)(F)F)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N[C@H]1[C@@H](CCCCCC1)C(F)(F)F)c1ccc(N(=O)=O)cc1
• 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: 7.6537 ± 0.0013 Å
• b: 10.3038 ± 0.0017 Å
• c: 11.7 ± 0.002 Å
• α: 69.471 ± 0.002°
• β: 74.774 ± 0.002°
• γ: 75.983 ± 0.002°
• Cell volume: 822.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No