Information card for entry 2021148

Structure parameters

• Common name: Emoxypinium malonate
• Chemical name: 2-Ethyl-3-hydroxy-6-methylpyridin-1-ium 3-carboxypropanoate
• Formula: C11 H15 N O5
• Calculated formula: C11 H15 N O5
• SMILES: Oc1c([nH+]c(cc1)C)CC.OC(=O)CC(=O)[O-]
• Title of publication: Pharmaceutical salts of emoxypine with dicarboxylic acids
• Authors of publication: Manin, Alex N.; Voronin, Alexander P.; Drozd, Ksenia V.; Churakov, Andrei V.; Perlovich, German L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• a: 8.9211 ± 0.0007 Å
• b: 10.5301 ± 0.0008 Å
• c: 13.7175 ± 0.001 Å
• α: 80.0535 ± 0.0011°
• β: 86.3313 ± 0.0011°
• γ: 66.5117 ± 0.001°
• Cell volume: 1164.07 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes