Information card for entry 2209638

Structure parameters

• Common name: 3-(2-chlorobenzyl)isocoumarin
• Chemical name: 3-(2-chlorobenzyl)-1H-isochromen-1-one
• Formula: C16 H11 Cl O2
• Calculated formula: C16 H11 Cl O2
• SMILES: Clc1c(Cc2cc3c(c(=O)o2)cccc3)cccc1
• Title of publication: 3-(2-Chlorobenzyl)isocoumarin
• Authors of publication: Obid-Ur-Rahman Abid; Nasim Hasan Rama; Ghulam Qadeer; Gul Shahzada Khan; Lu Xiao-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2895 - o2896
• a: 7.2238 ± 0.0004 Å
• b: 8.175 ± 0.0004 Å
• c: 10.7958 ± 0.0006 Å
• α: 83.978 ± 0.003°
• β: 82.089 ± 0.004°
• γ: 89.509 ± 0.004°
• Cell volume: 627.98 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes