Information card for entry 2241380

Structure parameters

• Chemical name: Ethyl 6-(4-fluorophenyl)-4-oxo-4<i>H</i>-chromene-2-carboxylate
• Formula: C18 H13 F O4
• Calculated formula: C18 H13 F O4
• SMILES: c1(cc(=O)c2cc(ccc2o1)c1ccc(cc1)F)C(=O)OCC
• Title of publication: Crystal structures of ethyl 6-(4-methylphenyl)-4-oxo-4<i>H</i>-chromene-2-carboxylate and ethyl 6-(4-fluorophenyl)-4-oxo-4<i>H</i>-chromene-2-carboxylate
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Fernandes, Carlos; Gaspar, Alexandra; Borges, Fernanda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 8 - 13
• a: 3.8521 ± 0.0002 Å
• b: 20.697 ± 0.0015 Å
• c: 17.5478 ± 0.0011 Å
• α: 90°
• β: 91.546 ± 0.001°
• γ: 90°
• Cell volume: 1398.52 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes