Information card for entry 1543886

Structure parameters

• Chemical name: 5-(2-Hydroxy-5-methoxybenzoyl)-1-methyl-3-nitropyridin-2(1<i>H</i>)-one
• Formula: C14 H12 N2 O6
• Calculated formula: C14 H12 N2 O6
• SMILES: Oc1ccc(OC)cc1C(=O)c1cc(N(=O)=O)c(=O)n(c1)C
• Title of publication: 5-(2-Hydroxy-5-methoxybenzoyl)-1-methyl-3-nitropyridin-2(1<i>H</i>)-one
• Authors of publication: Bargavi, Srinivasan; Nataraj, Poomathi; Perumal, Paramasivam T.; Lakshmi, Srinivasakannan
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 8
• Pages of publication: x161235
• a: 12.5891 ± 0.0004 Å
• b: 7.7739 ± 0.0002 Å
• c: 14.124 ± 0.0004 Å
• α: 90°
• β: 100.466 ± 0.001°
• γ: 90°
• Cell volume: 1359.27 ± 0.07 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: 0.0483
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes