Information card for entry 4032899

Structure parameters

• Formula: C11 H10 N2 O
• Calculated formula: C11 H10 N2 O
• SMILES: c1(ccccc1)C1=NO[C@H](C1)CC#N
• Title of publication: Access to Cyano-Containing Isoxazolines via Copper-Catalyzed Domino Cyclization/Cyanation of Alkenyl Oximes.
• Authors of publication: Meng, Fei; Zhang, Honglin; Guo, Kang; Dong, Jiayue; Lu, Ai-Min; Zhu, Yingguang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10742 - 10747
• a: 5.608 ± 0.002 Å
• b: 8.703 ± 0.003 Å
• c: 20.091 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 980.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0893
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No