Information card for entry 1549555

Structure parameters

• Formula: C19 H22 F3 N O3 S
• Calculated formula: C19 H22 F3 N O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[N+]1(c2cc(cc(c2c2c(C1)cccc2C)C)C)(C)C
• Title of publication: Unusual biaryl torsional strain promotes reactivity in Cu-catalyzed Sommelet-Hauser rearrangement.
• Authors of publication: Pan, Chongqing; Guo, Wenjing; Gu, Zhenhua
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5850 - 5854
• a: 9.1363 ± 0.0001 Å
• b: 13.549 ± 0.0001 Å
• c: 15.3864 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1904.65 ± 0.04 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No