Information card for entry 2311948

Structure parameters

• Chemical name: 3-Hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridin-1-ium 4-hydroxy-3,5-dimethoxybenzoate monohydrate
• Formula: C17 H21 N O8
• Calculated formula: C17 H21 N O8
• SMILES: [nH+]1cc(c(c(O)c1C)CO)CO.[O-]C(=O)c1cc(OC)c(O)c(OC)c1
• 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: 6.9085 ± 0.0002 Å
• b: 8.4524 ± 0.0002 Å
• c: 17.9702 ± 0.0005 Å
• α: 101.801 ± 0.0016°
• β: 92.711 ± 0.0016°
• γ: 109.829 ± 0.0014°
• Cell volume: 958.47 ± 0.05 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0729
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No