Information card for entry 1547678

Structure parameters

• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: c1(cccc2ccccc12)C1CC(C(=O)OCC)=NO1
• Title of publication: Coupling Reaction of Cu-Based Carbene and Nitroso Radical: A Tandem Reaction To Construct Isoxazolines.
• Authors of publication: Chen, Rongxiang; Zhao, Yanwei; Fang, Shangwen; Long, Wenhao; Sun, Hongmei; Wan, Xiaobing
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5896 - 5899
• a: 11.8722 ± 0.0004 Å
• b: 8.4475 ± 0.0004 Å
• c: 26.7964 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2687.42 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1499
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No