Information card for entry 1546274

Structure parameters

• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: O(c1ccc(cc1)C1=NOC(C1(C)C)CC#N)C
• Title of publication: Iminoxyl Radical-Promoted Oxycyanation and Aminocyanation of Unactivated Alkenes: Synthesis of Cyano-Featured Isoxazolines and Cyclic Nitrones.
• Authors of publication: Chen, Fei; Zhu, Fei-Fei; Zhang, Man; Liu, Rui-Hua; Yu, Wei; Han, Bing
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3255 - 3258
• a: 11.7785 ± 0.0012 Å
• b: 8.8637 ± 0.0005 Å
• c: 13.5121 ± 0.001 Å
• α: 90°
• β: 111.79 ± 0.011°
• γ: 90°
• Cell volume: 1309.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1208
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No