Information card for entry 2225361

Structure parameters

• Chemical name: methyl isonicotinate 1-oxide
• Formula: C7 H7 N O3
• Calculated formula: C7 H7 N O3
• SMILES: n1(=O)ccc(C(=O)OC)cc1
• Title of publication: Methyl isonicotinate 1-oxide
• Authors of publication: Li, Hui; Zheng, Wen-Ni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o584
• a: 7.2429 ± 0.0014 Å
• b: 10.347 ± 0.002 Å
• c: 9.898 ± 0.002 Å
• α: 90°
• β: 105.09 ± 0.03°
• γ: 90°
• Cell volume: 716.2 ± 0.3 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: 0.0993
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes