Information card for entry 2215877

Structure parameters

• Chemical name: (±)-4,6-Dimethoxy-3-(trichloromethyl)isobenzofuran-1(3<i>H</i>)-one
• Formula: C11 H9 Cl3 O4
• Calculated formula: C11 H9 Cl3 O4
• SMILES: ClC(Cl)(Cl)C1OC(=O)c2c1c(OC)cc(OC)c2
• Title of publication: (±)-4,6-Dimethoxy-3-(trichloromethyl)isobenzofuran-1(3<i>H</i>)-one
• Authors of publication: Saeed, Aamer; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4332 - o4332
• a: 12.478 ± 0.003 Å
• b: 17.1 ± 0.004 Å
• c: 12.084 ± 0.003 Å
• α: 90°
• β: 99.129 ± 0.004°
• γ: 90°
• Cell volume: 2545.7 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes