Information card for entry 4514247

Structure parameters

• Formula: C19 H19 N O3
• Calculated formula: C19 H19 N O3
• SMILES: c1(C2=N(C(O)(C(=O)c3ccccc3)CC2(C)C)=O)ccccc1
• Title of publication: Dioxygen Activation via Cu-Catalyzed Cascade Radical Reaction: An Approach to Isoxazoline/Cyclic Nitrone-Featured α-Ketols
• Authors of publication: Peng, Xie-Xue; Wei, Dian; Han, Wen-Jun; Chen, Fei; Yu, Wei; Han, Bing
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 7830
• a: 9.3432 ± 0.0005 Å
• b: 12.1755 ± 0.0006 Å
• c: 14.6611 ± 0.0008 Å
• α: 90°
• β: 102.176 ± 0.006°
• γ: 90°
• Cell volume: 1630.3 ± 0.15 ų
• Cell temperature: 294.33 ± 0.1 K
• Ambient diffraction temperature: 294.33 ± 0.1 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: 0.1061
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No