Information card for entry 7158274

Structure parameters

• Formula: C12 H10 F2 N2 O3
• Calculated formula: C12 H10 F2 N2 O3
• SMILES: FC(F)(C(=N\O)\c1ccc(cc1)C#N)C(=O)OCC
• Title of publication: Visible-light mediated stereospecific C(sp²)-H difluoroalkylation of (<i>Z</i>)-aldoximes.
• Authors of publication: Wang, Qian; Gong, Haiying; Zhang, Yifang; Peng, Yi; Chen, Hua; Li, Mingjie; Deng, Hongmei; Hao, Jian; Wan, Wen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 36
• Pages of publication: 7867 - 7874
• a: 6.2592 ± 0.0003 Å
• b: 14.9217 ± 0.0007 Å
• c: 13.9603 ± 0.0005 Å
• α: 90°
• β: 95.929 ± 0.002°
• γ: 90°
• Cell volume: 1296.89 ± 0.1 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 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: 0.0963
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No