Information card for entry 2242461

Structure parameters

• Common name: coumarin
• Chemical name: 2-Oxo-2<i>H</i>-chromen-7-yl 4-fluorobenzoate
• Formula: C16 H9 F O4
• Calculated formula: C16 H9 F O4
• SMILES: o1c2cc(OC(=O)c3ccc(F)cc3)ccc2ccc1=O
• Title of publication: Crystal structure of 2-oxo-2<i>H</i>-chromen-7-yl 4-fluorobenzoate
• Authors of publication: Abou, Akoun; Yoda, Jules; Djandé, Abdoulaye; Coussan, Stéphane; Zoueu, T. Jérémie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 761 - 765
• a: 4.0181 ± 0.0002 Å
• b: 5.7296 ± 0.0003 Å
• c: 27.5566 ± 0.0014 Å
• α: 90°
• β: 91.66 ± 0.004°
• γ: 90°
• Cell volume: 634.14 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes