Information card for entry 2225284

Structure parameters

• Chemical name: 5-Chloro-2-(4-chlorophenyl)-7-methyl-3-methylsulfinyl-1-benzofuran
• Formula: C16 H12 Cl2 O2 S
• Calculated formula: C16 H12 Cl2 O2 S
• SMILES: Clc1cc2c(S(=O)C)c(oc2c(c1)C)c1ccc(Cl)cc1
• Title of publication: 5-Chloro-2-(4-chlorophenyl)-7-methyl-3-methylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o706
• a: 7.538 ± 0.002 Å
• b: 9.734 ± 0.002 Å
• c: 11.277 ± 0.003 Å
• α: 72.525 ± 0.002°
• β: 88.846 ± 0.003°
• γ: 70.058 ± 0.002°
• Cell volume: 738.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes