Information card for entry 7159823

Structure parameters

• Formula: C9 H9 N O2
• Calculated formula: C9 H9 N O2
• SMILES: N1C(=O)C(O)(c2c1cccc2)C
• Title of publication: Electro-oxidative intermolecular C_SP²-H amination of heteroarenes <i>via</i> proton-coupled electron transfer.
• Authors of publication: Liu, Shuai; Liu, Xin; Zhang, Tian-Shu; Bao, Xiaoyu; Sheng, Xiaoyu; Qi, Zhenjie; Jiang, Dongfang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 13
• Pages of publication: 2549 - 2553
• a: 7.2336 ± 0.0008 Å
• b: 10.6828 ± 0.0011 Å
• c: 10.9368 ± 0.0012 Å
• α: 90°
• β: 101.791 ± 0.004°
• γ: 90°
• Cell volume: 827.31 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1081
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No