Information card for entry 1543090

Structure parameters

• Chemical name: 5-(2-Hydroxybenzoyl)-1-methyl-3-nitropyridin-2(1<i>H</i>)-one
• Formula: C13 H10 N2 O5
• Calculated formula: C13 H10 N2 O5
• SMILES: O=C(c1cc(N(=O)=O)c(=O)n(c1)C)c1ccccc1O
• Title of publication: 5-(2-Hydroxybenzoyl)-1-methyl-3-nitropyridin-2(1<i>H</i>)-one
• Authors of publication: Vimala, G.; Poomathi, N.; Perumal, P. T.; SubbiahPandi, A.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160527
• a: 7.4998 ± 0.0008 Å
• b: 13.835 ± 0.0014 Å
• c: 12.2324 ± 0.0012 Å
• α: 90°
• β: 107.474 ± 0.004°
• γ: 90°
• Cell volume: 1210.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1032
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes