Information card for entry 2010290

Structure parameters

• Common name: α-pyrone
• Chemical name: α-pyrone
• Formula: C5 H4 O2
• Calculated formula: C5 H4 O2
• SMILES: o1c(=O)cccc1
• Title of publication: α-Pyrone at 150 K
• Authors of publication: Blake, Alexander J.; Gould, Robert O.; Harris, Steven G.; McNab, Hamish; Parsons, Simon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1938 - 1940
• a: 19.263 ± 0.01 Å
• b: 3.886 ± 0.003 Å
• c: 5.902 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 441.8 ± 0.5 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.2149
• Weighted residual factors for significantly intense reflections: 0.1535
• Goodness-of-fit parameter for all reflections: 1.242
• Goodness-of-fit parameter for significantly intense reflections: 1.251
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No