Information card for entry 2240940

Structure parameters

• Chemical name: 4-Oxo-4<i>H</i>-chromene-3-carboxylic acid
• Formula: C10 H6 O4
• Calculated formula: C10 H6 O4
• SMILES: o1cc(c(=O)c2ccccc12)C(=O)O
• Title of publication: Crystal structure of 4-oxo-4<i>H</i>-chromene-3-carboxylic acid
• Authors of publication: Ishikawa, Yoshinobu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o580 - o581
• a: 18.017 ± 0.008 Å
• b: 5.549 ± 0.003 Å
• c: 8.017 ± 0.005 Å
• α: 90°
• β: 92.49 ± 0.04°
• γ: 90°
• Cell volume: 800.8 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes