Information card for entry 7158544

Structure parameters

• Formula: C11 H13 N O2
• Calculated formula: C11 H13 N O2
• SMILES: O(N1C(=O)c2c(C1(C)C)cccc2)C
• Title of publication: Visible light-induced N-radicals 5-exo/6-endo cyclization of alkenyl amide: facile access to isoindolinones/isoquinolinones
• Authors of publication: Lei, ZhenYao; Hu, Kui; He, Yuanxiang; Geng, Shu; Zou, Shuai; Chen, Lina; Li, Pan; Ding, ZhiJun; Huang, Feng
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 7.3322 ± 0.0012 Å
• b: 11.641 ± 0.0019 Å
• c: 12.031 ± 0.003 Å
• α: 90°
• β: 96.751 ± 0.014°
• γ: 90°
• Cell volume: 1019.8 ± 0.3 ų
• Cell temperature: 119 ± 2 K
• Ambient diffraction temperature: 119 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No