Information card for entry 7155874

Structure parameters

• Formula: C21 H21 N O7 S
• Calculated formula: C21 H21 N O7 S
• SMILES: S(=O)(=O)(N1CC(=O)c2c(C1C(C(=O)OC)C(=O)OC)cccc2)c1ccc(cc1)C
• Title of publication: AgOTf-Catalyzed Sequential Synthesis of 4-Isoquinolone via Oxidative Ring Opening of Aziridines and Aza-Michael Addition
• Authors of publication: xing, siyang; Cui, Hong; Gu, Nan; Li, Ying; Wang, Kui; Tian, Dawei; Qin, Jiajing; Liu, Qiaoyang
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.18906 ± 0.00012 Å
• b: 11.13074 ± 0.00016 Å
• c: 20.4649 ± 0.0003 Å
• α: 90°
• β: 97.6868 ± 0.0012°
• γ: 90°
• Cell volume: 2074.36 ± 0.05 ų
• Cell temperature: 135 ± 0.1 K
• Ambient diffraction temperature: 135 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No