Information card for entry 4032301

Structure parameters

• Formula: C13 H9 N O4
• Calculated formula: C13 H9 N O4
• SMILES: O(C(=O)c1cc(N(=O)=O)ccc1)c1ccccc1
• Title of publication: Palladium Catalyzed Carbonylative Coupling for Synthesis of Arylketones and Arylesters Using Chloroform as the Carbon Monoxide Source.
• Authors of publication: Sharma, Poonam; Rohilla, Sandeep; Jain, Nidhi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 1105 - 1113
• a: 11.779 ± 0.002 Å
• b: 8.8723 ± 0.0018 Å
• c: 11.827 ± 0.002 Å
• α: 90°
• β: 109.89 ± 0.004°
• γ: 90°
• Cell volume: 1162.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No