Information card for entry 2220229

Structure parameters

• Common name: 3-(4-fluorobenzyl)isocoumarin
• Chemical name: 3-(3-Fluorobenzyl)-1<i>H</i>-isochromen-1-one
• Formula: C16 H11 F O2
• Calculated formula: C16 H11 F O2
• SMILES: Fc1cc(Cc2oc(=O)c3c(c2)cccc3)ccc1
• Title of publication: 3-(3-Fluorobenzyl)-1<i>H</i>-isochromen-1-one
• Authors of publication: Babar, Tariq Mahmood; Qadeer, Ghulam; Abid, Obaid-ur-Rahman; Rama, Nasim Hassan; Ruzicka, Ales
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2266
• a: 7.013 ± 0.0007 Å
• b: 11.757 ± 0.0009 Å
• c: 15.807 ± 0.0007 Å
• α: 97.515 ± 0.006°
• β: 100.52 ± 0.004°
• γ: 105.397 ± 0.007°
• Cell volume: 1213.13 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1125
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes