Information card for entry 2211461

Structure parameters

• Common name: 3-(4-flourobenzyl)isocoumarin
• Chemical name: 3-(4-fluorobenzyl)isocoumarin
• Formula: C16 H11 F O2
• Calculated formula: C16 H11 F O2
• SMILES: c1cccc2c1c(=O)oc(c2)Cc1ccc(cc1)F
• Title of publication: 3-(4-Fluorobenzyl)isocoumarin
• Authors of publication: Babar, Tariq Mahmood; Qadeer, Ghulam; Khan, Gul Shahzada; Rama, Nasim Hasan; Wong, Wai-Yeung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5612 - o5613
• a: 16.3696 ± 0.0016 Å
• b: 5.5359 ± 0.0005 Å
• c: 14.1406 ± 0.0014 Å
• α: 90°
• β: 103.011 ± 0.002°
• γ: 90°
• Cell volume: 1248.5 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes