Information card for entry 2211176

Structure parameters

• Common name: 3-(2-Chloro-6-fluorophenyl)isocoumarin
• Chemical name: 3-(2-Chloro-6-fluorophenyl)-1H-isochromen-1-one
• Formula: C15 H8 Cl F O2
• Calculated formula: C15 H8 Cl F O2
• SMILES: c1cccc2c1cc(c1c(cccc1Cl)F)oc2=O
• Title of publication: 3-(2-Chloro-6-fluorophenyl)-1<i>H</i>-isochromen-1-one
• Authors of publication: Khalid, Muhammad; 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: 11
• Pages of publication: o5244 - o5245
• a: 7.228 ± 0.005 Å
• b: 7.467 ± 0.005 Å
• c: 11.707 ± 0.008 Å
• α: 78.608 ± 0.013°
• β: 83.984 ± 0.012°
• γ: 79.531 ± 0.012°
• Cell volume: 607.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes