Information card for entry 1574376

Structure parameters

• Formula: C17 H14 F N3
• Calculated formula: C17 H14 F N3
• SMILES: Fc1nc(nc(n1)c1cc(cc(c1)C)C)c1ccccc1
• Title of publication: O-Trifluoromethylation of ketones: an alternative straightforward route to alkenyl trifluoromethyl ethers
• Authors of publication: Gao, Chi; Liu, Yang; Li, Cheng-Sheng; Guo, He; Wang, Sheng-Han; Xu, Cong; Wang, Mang
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 8561 - 8568
• a: 13.1473 ± 0.0013 Å
• b: 6.2052 ± 0.0005 Å
• c: 18.1878 ± 0.0017 Å
• α: 90°
• β: 106.936 ± 0.01°
• γ: 90°
• Cell volume: 1419.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1131
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No