Information card for entry 2311949

Structure parameters

• Chemical name: 3-Hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridin-1-ium (<i>E</i>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate monohydrate
• Formula: C18 H23 N O8
• Calculated formula: C18 H23 N O8
• SMILES: [nH+]1cc(c(c(O)c1C)CO)CO.O=C([O-])/C=C/c1cc(OC)c(O)cc1.O
• Title of publication: New pharmaceutical salts containing pyridoxine.
• Authors of publication: Cvetkovski, Aleksandar; Ferretti, Valeria; Bertolasi, Valerio
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1064 - 1070
• a: 7.244 ± 0.0003 Å
• b: 17.1615 ± 0.0005 Å
• c: 7.2706 ± 0.0002 Å
• α: 90°
• β: 98.806 ± 0.002°
• γ: 90°
• Cell volume: 893.21 ± 0.05 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No