Information card for entry 1553606

Structure parameters

• Formula: C22 H15 N O2
• Calculated formula: C22 H15 N O2
• SMILES: c12ccccc1C(=O)N1c3ccccc3C(=C)C1(c1ccccc1)O2
• 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: 8.874 ± 0.006 Å
• b: 13.733 ± 0.009 Å
• c: 27.215 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3317 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No