Information card for entry 7115466

Structure parameters

• Formula: C13 H11 N O3
• Calculated formula: C13 H11 N O3
• SMILES: Oc1c(cc(c2ccccc2N(=O)=O)cc1)C
• Title of publication: Chemoselective arylation of phenols with bromo-nitroarenes: synthesis of nitro-biaryl-ols and their conversion into benzofurans and carbazoles
• Authors of publication: Amit Kumar; Abhimanyu Yadav; Ajay Verma; Sadhan Jana; Moh. Sattar; Shailesh Kumar; Ch. Durga Prasad; Sangit Kumar
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9481
• a: 14.4397 ± 0.0011 Å
• b: 10.6268 ± 0.0009 Å
• c: 7.2172 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1107.46 ± 0.15 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: 0.0554
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No