Information card for entry 4034741

Structure parameters

• Formula: C11 H10 N2 O2
• Calculated formula: C11 H10 N2 O2
• SMILES: o1ncc(c1Nc1ccccc1)C(=O)C
• Title of publication: Oxidative Cyclization of β-Aminoacrylamides Mediated by PhIO: Chemoselective Synthesis of Isoxazoles and 2 H-Azirines.
• Authors of publication: Li, Chaoran; Yuan, Jingwen; Zhang, Qian; Bhujanga Rao, Chitturi; Zhang, Rui; Zhao, Yanning; Deng, Bicheng; Dong, Dewen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 14999 - 15008
• a: 6.5102 ± 0.0006 Å
• b: 10.6554 ± 0.001 Å
• c: 14.2094 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 985.69 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No