Information card for entry 1553605

Structure parameters

• Formula: C16 H11 N O3
• Calculated formula: C16 H11 N O3
• SMILES: O1c2c(C(=O)N3c4c(C(=O)C13C)cccc4)cccc2
• Title of publication: Pd(ii)-Catalyzed oxidative dearomatization of indoles: substrate-controlled synthesis of indolines and indolones
• Authors of publication: Fang, Xinxin; Gao, Shang; Wu, Zijun; Yao, Hequan; Lin, Aijun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 292
• a: 8.269 ± 0.003 Å
• b: 9.296 ± 0.004 Å
• c: 16.904 ± 0.007 Å
• α: 90°
• β: 93.281 ± 0.004°
• γ: 90°
• Cell volume: 1297.3 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No