Information card for entry 4033780

Structure parameters

• Formula: C16 H12 F3 N O2
• Calculated formula: C16 H12 F3 N O2
• SMILES: FC(F)(F)C(=O)NC(c1ccccc1)C(=O)c1ccccc1
• Title of publication: Palladium-Catalyzed C-N Bond Cleavage of 2 H-Azirines for the Synthesis of Functionalized α-Amido Ketones.
• Authors of publication: Xu, Fen; Si, Xiao-Ju; Song, Yuan-Yuan; Wang, Xing-Dong; Liu, Chun-Sen; Geng, Peng-Fei; Du, Miao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 2200 - 2208
• a: 15.212 ± 0.0006 Å
• b: 9.2803 ± 0.0003 Å
• c: 10.3264 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1457.8 ± 0.09 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No