Information card for entry 4101337

Structure parameters

• Formula: C14 H11 F3 N2 O
• Calculated formula: C14 H11 F3 N2 O
• SMILES: FC(F)(F)C(=O)Nc1cc(ccc1c1ncccc1)C
• Title of publication: Intermolecular amidation of unactivated sp2 and sp2 C-H bonds via palladium-catalyzed cascade C-H activation/nitrene insertion.
• Authors of publication: Thu, Hung-Yat; Yu, Wing-Yiu; Che, Chi-Ming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 28
• Pages of publication: 9048 - 9049
• a: 10.356 ± 0.002 Å
• b: 17.055 ± 0.003 Å
• c: 7.401 ± 0.0015 Å
• α: 90°
• β: 95.65 ± 0.03°
• γ: 90°
• Cell volume: 1300.8 ± 0.5 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No