Information card for entry 1542479

Structure parameters

• Common name: 2-(3-(<i>tert</i>-butoxycarbonyl)phenyl)- 3-methylpyridine-1-oxide
• Chemical name: <i>tert</i>-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate
• Formula: C17 H19 N O3
• Calculated formula: C17 H19 N O3
• SMILES: O(C(=O)c1cc(c2n(=O)cccc2C)ccc1)C(C)(C)C
• Title of publication: <i>tert</i>-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate
• Authors of publication: Laus, Gerhard; Kahlenberg, Volker; Nerdinger, Sven; Richter, Frank; Schottenberger, Herwig
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x152490
• a: 13.669 ± 0.0007 Å
• b: 10.817 ± 0.0006 Å
• c: 10.9271 ± 0.0007 Å
• α: 90°
• β: 109.365 ± 0.007°
• γ: 90°
• Cell volume: 1524.25 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0756
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes