Information card for entry 1546111

Structure parameters

• Formula: C17 H17 N O4
• Calculated formula: C17 H17 N O4
• SMILES: c1(ccc(cc1)OC)N(=C1COO[C@]1(C)c1ccccc1)=O
• Title of publication: Ground-State Dioxygen Undergoes Metal-Free [3+2]-Annulations with Allenes and Nitrosoarenes Under Ambient Conditions
• Authors of publication: Liu, Rai-Shung; Liu, Jinxian; Skaria, Manisha; Sharma, Pankaj; Chiang, Yun-Wei
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 8.48 ± 0.007 Å
• b: 5.698 ± 0.004 Å
• c: 15.656 ± 0.013 Å
• α: 90°
• β: 93.2 ± 0.05°
• γ: 90°
• Cell volume: 755.3 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2549
• Residual factor for significantly intense reflections: 0.1803
• Weighted residual factors for significantly intense reflections: 0.4062
• Weighted residual factors for all reflections included in the refinement: 0.4474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No