Information card for entry 4035546

Structure parameters

• Formula: C8 H7 N O4
• Calculated formula: C8 H7 N O4
• SMILES: C(=O)(O)c1c(N(=O)=O)cc(cc1)C
• Title of publication: Metal-Free Aerobic Oxidation of Nitro-Substituted Alkylarenes to Carboxylic Acids or Benzyl Alcohols Promoted by NaOH.
• Authors of publication: Fang, Kun; Li, Guijie; She, Yuanbin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8092 - 8103
• a: 13.163 ± 0.005 Å
• b: 10.966 ± 0.004 Å
• c: 11.325 ± 0.004 Å
• α: 90°
• β: 94.79 ± 0.008°
• γ: 90°
• Cell volume: 1629 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No