Information card for entry 7242297

Structure parameters

• Formula: C7 H6 Cl N O2
• Calculated formula: C7 H6 Cl N O2
• SMILES: Clc1cc(N)c(cc1)C(=O)O
• Title of publication: Selenium-catalyzed intramolecular atom- and redox-economical transformation of o-nitrotoluenes into anthranilic acids
• Authors of publication: Li, Yiming; Wang, Yuhong; Yang, Tilong; Lin, Zhenyang; Jiang, Xuefeng
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 8
• Pages of publication: 2986 - 2991
• a: 15.5231 ± 0.0005 Å
• b: 3.8267 ± 0.0001 Å
• c: 23.9744 ± 0.0008 Å
• α: 90°
• β: 93.432 ± 0.001°
• γ: 90°
• Cell volume: 1421.58 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0345
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No