Information card for entry 4034682

Structure parameters

• Formula: C15 H13 N O7
• Calculated formula: C15 H13 N O7
• SMILES: O=C1c2ccccc2[C@@H]2[C@]1(ON(=O)=C2C(=O)OC)C(=O)OCC.O=C1c2ccccc2[C@H]2[C@@]1(ON(=O)=C2C(=O)OC)C(=O)OCC
• Title of publication: Redetermination of the Structure of a Water-Soluble Hypervalent Iodine(V) Reagent AIBX and Its Synthetic Utility in the Oxidation of Alcohols and Synthesis of Isoxazoline <i>N</i>-Oxides.
• Authors of publication: Shen, Hui-Jie; Duan, Ya-Nan; Zheng, Ke; Zhang, Chi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 9.6177 ± 0.0019 Å
• b: 11.43 ± 0.002 Å
• c: 13.27 ± 0.003 Å
• α: 90°
• β: 90.27 ± 0.03°
• γ: 90°
• Cell volume: 1458.8 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 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: 0.0668
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No