Information card for entry 1574036

Structure parameters

• Common name: Coumarin ester
• Chemical name: 2-Oxo-2<i>H</i>-chromen-7-yl 3-methylbutanoate
• Formula: C14 H14 O4
• Calculated formula: C14 H14 O4
• SMILES: O(c1cc2oc(=O)ccc2cc1)C(=O)CC(C)C
• Title of publication: 2-Oxo-2H-chromen-7-yl 3-methylbutanoate
• Authors of publication: Abou, Akoun; Bazié, Hypolite; Akonan, Ludovic; Djandé, Abdoulaye; Francotte, Pierre
• Journal of publication: IUCrData
• Year of publication: 2025
• Journal volume: 10
• Journal issue: 2
• Pages of publication: x250161
• a: 15.37 ± 0.003 Å
• b: 5.4488 ± 0.001 Å
• c: 16.339 ± 0.003 Å
• α: 90°
• β: 117.426 ± 0.007°
• γ: 90°
• Cell volume: 1214.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No