Information card for entry 2005772

Structure parameters

• Common name: coumarin-3-carboxylic acid
• Formula: C10 H6 O4
• Calculated formula: C10 H6 O4
• SMILES: OC(=O)c1cc2ccccc2oc1=O
• Title of publication: Coumarin-3-carboxylic Acid
• Authors of publication: Dobson, A. J.; Gerkin, R. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3081 - 3083
• a: 11.342 ± 0.001 Å
• b: 5.517 ± 0.001 Å
• c: 13.823 ± 0.001 Å
• α: 90°
• β: 106.39 ± 0.01°
• γ: 90°
• Cell volume: 829.81 ± 0.18 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.037
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for significantly intense reflections: 1.5
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No