Information card for entry 4128244

Structure parameters

• Formula: C22 H19 F3 N2
• Calculated formula: C22 H19 F3 N2
• SMILES: FC(F)(F)c1n(c2cccc3ccccc23)c2cc(ccc2n1)C(C)(C)C
• Title of publication: Disparate Catalytic Scaffolds for Atroposelective Cyclodehydration.
• Authors of publication: Kwon, Yongseok; Li, Junqi; Reid, Jolene P.; Crawford, Jennifer M.; Jacob, Roxane; Sigman, Matthew S.; Toste, F. Dean; Miller, Scott J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 16
• Pages of publication: 6698 - 6705
• a: 10.5145 ± 0.0002 Å
• b: 12.1928 ± 0.0003 Å
• c: 29.5112 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3783.37 ± 0.15 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No