Information card for entry 4033782

Structure parameters

• Formula: C23 H15 F6 N O2
• Calculated formula: C23 H15 F6 N O2
• SMILES: N(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(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: 11.132 ± 0.0012 Å
• b: 11.8213 ± 0.0011 Å
• c: 18.4912 ± 0.0016 Å
• α: 74.933 ± 0.008°
• β: 75.154 ± 0.009°
• γ: 63.737 ± 0.01°
• Cell volume: 2078.9 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.2356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No