Information card for entry 4118829

Structure parameters

• Formula: C9 H7 N O3
• Calculated formula: C9 H7 N O3
• SMILES: O=C1OC(=O)N(c2c1cccc2)C
• Title of publication: Palladium-Catalyzed Regioselective Carbonylation of C-H Bonds of N-Alkyl Anilines for Synthesis of Isatoic Anhydrides
• Authors of publication: Zheng-Hui Guan; Ming Chen; Zhi-Hui Ren
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17490 - 17493
• a: 7.6481 ± 0.0009 Å
• b: 8.8247 ± 0.0011 Å
• c: 11.7268 ± 0.0014 Å
• α: 90°
• β: 93.619 ± 0.002°
• γ: 90°
• Cell volume: 789.89 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0671
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No