Information card for entry 1546640

Structure parameters

• Chemical name: 2-Oxo-2<i>H</i>-chromen-3-yl 4-fluorobenzoate
• Formula: C16 H9 F O4
• Calculated formula: C16 H9 F O4
• SMILES: o1c2c(cc(OC(=O)c3ccc(F)cc3)c1=O)cccc2
• Title of publication: 2-Oxo-2<i>H</i>-chromen-3-yl 4-fluorobenzoate
• Authors of publication: Ziki, Eric; Sosso, Siaka; Cissé, Lamine; Bany, Guy Euloge; Djandé, Abdoulaye; Kakou-Yao, Rita
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: x170550
• a: 6.8116 ± 0.0002 Å
• b: 7.2402 ± 0.0002 Å
• c: 13.4826 ± 0.0003 Å
• α: 96.943 ± 0.002°
• β: 90.862 ± 0.002°
• γ: 106.139 ± 0.002°
• Cell volume: 633.21 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes