Information card for entry 2241880

Structure parameters

• Chemical name: 2-Oxo-2<i>H</i>-chromen-3-yl propanoate
• Formula: C12 H10 O4
• Calculated formula: C12 H10 O4
• SMILES: o1c2c(cc(OC(=O)CC)c1=O)cccc2
• Title of publication: Crystal structure of 2-oxo-2<i>H</i>-chromen-3-yl propanoate
• Authors of publication: Ziki, Eric; Yoda, Jules; Djandé, Abdoulaye; Saba, Adama; Kakou-Yao, Rita
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1562 - 1564
• a: 12.1179 ± 0.0004 Å
• b: 5.7243 ± 0.0002 Å
• c: 15.3275 ± 0.0005 Å
• α: 90°
• β: 94.881 ± 0.003°
• γ: 90°
• Cell volume: 1059.36 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes