Information card for entry 2003634

Structure parameters

• Formula: C7 H8 O3
• Calculated formula: C7 H8 O3
• SMILES: CCc1occc(=O)c1O
• Title of publication: Three Polymorphic Forms of 2-Ethyl-3-hydroxy-4-pyranone (Ethyl Maltol)
• Authors of publication: Brown, S. D.; Burgess, J.; Fawcett, J.; Parsons, S. A.; Russell, D. R.; Waltham, E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1335 - 1338
• a: 4.867 ± 0.002 Å
• b: 6.895 ± 0.002 Å
• c: 20.2 ± 0.006 Å
• α: 90°
• β: 95.23 ± 0.01°
• γ: 90°
• Cell volume: 675 ± 0.4 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.104
• Goodness-of-fit parameter for significantly intense reflections: 1.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No