Information card for entry 2240131

Structure parameters

• Common name: nicotinium 5-sulfosalicylate
• Chemical name: (1<i>R</i>,2<i>S</i>)-1-Methyl-2-(pyridin-3-yl)pyrrolidin-1-ium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C17 H20 N2 O6 S
• Calculated formula: C17 H20 N2 O6 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.n1cc(ccc1)[C@H]1[NH+](C)CCC1
• Title of publication: Crystal structures and hydrogen bonding in the proton-transfer salts of nicotine with 3,5-dinitrosalicylic acid and 5-sulfosalicylic acid
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 430 - 434
• a: 7.1568 ± 0.0003 Å
• b: 12.6416 ± 0.0005 Å
• c: 19.1519 ± 0.0008 Å
• α: 90°
• β: 93.729 ± 0.004°
• γ: 90°
• Cell volume: 1729.07 ± 0.12 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes