Information card for entry 4515709

Structure parameters

• Formula: C17 H12 N2 O4
• Calculated formula: C17 H12 N2 O4
• SMILES: O1n2c(CC1)c(c1cc(ccc1c2=O)N(=O)=O)c1ccccc1
• Title of publication: Cu-Catalyzed Radical Cascade Annulations of Alkyne-Tethered N-Alkoxyamides with Air: Facile Access to Isoxazolidine/1,2-Oxazinane-Fused Isoquinolin-1(2H)-ones
• Authors of publication: Chen, Fei; Lai, Sheng-Qiang; Zhu, Fei-Fei; Meng, Qiang; Jiang, Yu; Yu, Wei; Han, Bing
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 8925
• a: 6.8554 ± 0.0003 Å
• b: 18.0992 ± 0.0007 Å
• c: 11.1588 ± 0.0004 Å
• α: 90°
• β: 92.472 ± 0.004°
• γ: 90°
• Cell volume: 1383.26 ± 0.09 ų
• Cell temperature: 290.04 ± 0.1 K
• Ambient diffraction temperature: 290.04 ± 0.1 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: 0.0551
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No