Information card for entry 2311292

Structure parameters

• Common name: 2,6-Dimethyl-4-pyridone hemihydrate
• Chemical name: 2,6-Dimethyl-1<i>H</i>-pyridin-4-one hemihydrate
• Formula: C7 H10 N O1.5
• Calculated formula: C7 H10 N O1.5
• SMILES: O=C1C=C(NC(C)=C1)C.O
• Title of publication: Crystal structure of 2,6-dimethyl-4-pyridone hemihydrate.
• Authors of publication: Nguyen, Dalena M.; Desikan, Vasumathi; Golen, James A.; Manke, David R.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 8
• Pages of publication: o533
• a: 12.4859 ± 0.0017 Å
• b: 14.3697 ± 0.0019 Å
• c: 7.732 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1387.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No