Information card for entry 4027448

Structure parameters

• Formula: C9 H7 N O2
• Calculated formula: C9 H7 N O2
• SMILES: C1(=O)C(=O)c2ccccc2N1C
• Title of publication: Pd(II)-Catalyzed Synthesis of Benzisoxazolones from Benzohydroxamic Acids via C-H Activation
• Authors of publication: Xi-Ai Gao; Ru-Long Yan; Xian-Xue Wang; Hao Yan; Jian Li; Han Guo; Guo-Sheng Huang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7700 - 7705
• a: 13.724 ± 0.006 Å
• b: 7.874 ± 0.004 Å
• c: 7.137 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 771.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No