Information card for entry 2218498

Structure parameters

• Chemical name: 3,5-Dihydroxy-2-methyl-4H-pyran-4-one
• Formula: C6 H6 O4
• Calculated formula: C6 H6 O4
• SMILES: O=c1c(O)coc(c1O)C
• Title of publication: 3,5-Dihydroxy-2-methyl-4<i>H</i>-pyran-4-one
• Authors of publication: Dong, Cheng-Ming; Pu, Shou-Cheng; Gao, Wen-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1032
• a: 6.94 ± 0.0014 Å
• b: 6.0648 ± 0.0012 Å
• c: 14.008 ± 0.003 Å
• α: 90°
• β: 92.77 ± 0.03°
• γ: 90°
• Cell volume: 588.9 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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 all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes