Information card for entry 2018366

Structure parameters

• Common name: 2-ethyl-6-methyl-3-hydroxypyridinium hydrogen succinate
• Chemical name: 2-ethyl-6-methyl-3-hydroxypyridinium 3-carboxypropionate
• Formula: C12 H17 N O5
• Calculated formula: C12 H17 N O5
• SMILES: [nH+]1c(c(O)ccc1C)CC.C(=O)([O-])CCC(=O)O
• Title of publication: Two succinic acid derivatives of 2-ethyl-6-methylpyridin-3-ol
• Authors of publication: Lyakhov, Alexander S.; Ivashkevich, Ludmila S.; Survilo, Vladimir L.; Trukhachova, Tatjana V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o33 - o36
• a: 11.4951 ± 0.0002 Å
• b: 12.4787 ± 0.0002 Å
• c: 9.1986 ± 0.0001 Å
• α: 90°
• β: 93.886 ± 0.001°
• γ: 90°
• Cell volume: 1316.45 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes