Information card for entry 1546108

Structure parameters

• Formula: C26 H28 N2 O3
• Calculated formula: C26 H28 N2 O3
• SMILES: c1(ccc(C)cc1)N1C(C)(C)C(C(c2ccc(cc2)OC)O1)=N(c1ccc(C)cc1)=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: 10.294 ± 0.002 Å
• b: 10.7033 ± 0.0019 Å
• c: 12.376 ± 0.002 Å
• α: 69.312 ± 0.006°
• β: 79.586 ± 0.008°
• γ: 66.46 ± 0.006°
• Cell volume: 1168.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No