Information card for entry 1565606

Structure parameters

• Formula: C19 H16 F3 N O2
• Calculated formula: C19 H16 F3 N O2
• SMILES: FC(F)(F)COC(=O)NC(=C(c1ccccc1)c1ccccc1)C=C
• Title of publication: Hypervalent iodine promoted the synthesis of cycloheptatrienes and cyclopropanes
• Authors of publication: Yuan, Da-Fu; Wang, Zi-Chen; Geng, Rui-Sen; Ren, Guang-Yi; Wright, James S.; Ni, Shao-Fei; Li, Ming; Wen, Li-Rong; Zhang, Lin-Bao
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 478 - 485
• a: 9.4212 ± 0.0001 Å
• b: 10.7629 ± 0.0001 Å
• c: 18.7421 ± 0.0002 Å
• α: 94.939 ± 0.001°
• β: 96.779 ± 0.001°
• γ: 110.576 ± 0.001°
• Cell volume: 1750.05 ± 0.03 ų
• Cell temperature: 169.99 ± 0.13 K
• Ambient diffraction temperature: 169.99 ± 0.13 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: 0.0446
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No