Information card for entry 2017349

Structure parameters

• Chemical name: 6-Chloro-5-hydroxy-2-pyridone
• Formula: C5 H4 Cl N O2
• Calculated formula: C5 H4 Cl N O2
• SMILES: [nH]1c(=O)ccc(c1Cl)O
• Title of publication: Channel-forming solvates of 6-chloro-2,5-dihydroxypyridine and its solvent-free tautomer 6-chloro-5-hydroxy-2-pyridone
• Authors of publication: Parkin, Sean R.; Behrman, Edward J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o529 - o533
• a: 4.196 ± 0.0001 Å
• b: 10.6058 ± 0.0003 Å
• c: 13.0059 ± 0.0004 Å
• α: 90°
• β: 90.8559 ± 0.0012°
• γ: 90°
• Cell volume: 578.72 ± 0.03 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes