Information card for entry 2020114

Structure parameters

• Common name: 3-acetyl-4-hydroxycoumarin
• Chemical name: 3-Acetyl-4-hydroxy-2<i>H</i>-chromen-2-one
• Formula: C11 H8 O4
• Calculated formula: C11 H8 O4
• SMILES: Oc1c(c(=O)oc2c1cccc2)C(=O)C
• Title of publication: Polymorphism in 3-acetyl-4-hydroxy-2<i>H</i>-chromen-2-one
• Authors of publication: Ghouili, Afef; Brahmia, Ameni; Ben Hassen, Rached
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• a: 7.334 ± 0.0001 Å
• b: 9.911 ± 0.0001 Å
• c: 12.68 ± 0.0002 Å
• α: 90°
• β: 96.649 ± 0.001°
• γ: 90°
• Cell volume: 915.48 ± 0.02 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1017
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes