Information card for entry 2021147

Structure parameters

• Common name: Emoxypinium maleate
• Chemical name: 2-Ethyl-3-hydroxy-6-methylpyridin-1-ium 3-carboxyprop-2-enoate
• Formula: C12 H15 N O5
• Calculated formula: C12 H15 N O5
• SMILES: Oc1c([nH+]c(cc1)C)CC.OC(=O)/C=C\C(=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: 26.571 ± 0.003 Å
• b: 6.9074 ± 0.0008 Å
• c: 13.5152 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2480.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes