Information card for entry 2019746

Structure parameters

• Chemical name: 3-Cyano-6-hydroxy-4-methyl-2-pyridone dimethyl sulfoxide monosolvate
• Formula: C9 H12 N2 O3 S
• Calculated formula: C9 H12 N2 O3 S
• SMILES: [nH]1c(=O)c(C#N)c(C)cc1O.CS(=O)C
• Title of publication: 3-Cyano-6-hydroxy-4-methyl-2-pyridone: two new pseudopolymorphs and two cocrystals with products of anin situnucleophilic aromatic substitution
• Authors of publication: Gerhardt, Valeska; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• a: 5.3065 ± 0.0008 Å
• b: 8.446 ± 0.0014 Å
• c: 12.1459 ± 0.0019 Å
• α: 91.81 ± 0.013°
• β: 92.977 ± 0.013°
• γ: 94.585 ± 0.013°
• Cell volume: 541.54 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes