Information card for entry 2210847

Structure parameters

• Common name: 3-(2-Chloro-4-fluorophenyl)isocoumarin
• Chemical name: 3-(2-Chloro-4-fluorophenyl)-1H-isochromen-1-one
• Formula: C15 H8 Cl F O2
• Calculated formula: C15 H8 Cl F O2
• SMILES: c1(=O)c2ccccc2cc(c2c(cc(cc2)F)Cl)o1
• Title of publication: 3-(2-Chloro-4-fluorophenyl)-1<i>H</i>-isochromen-1-one
• Authors of publication: Muhammad Khalid; Gul Shahzada Khan; Ghulam Qadeer; Nasim Hasan Rama; Wong, Wai-Yeung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4539 - o4540
• a: 7.4621 ± 0.0004 Å
• b: 12.1011 ± 0.0006 Å
• c: 13.2757 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1198.79 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes