Information card for entry 2212558

Structure parameters

• Chemical name: 5-Chloro-3-methylsulfinyl-2-phenyl-1-benzofuran
• Formula: C15 H11 Cl O2 S
• Calculated formula: C15 H11 Cl O2 S
• SMILES: S(=O)(c1c2cc(Cl)ccc2oc1c1ccccc1)C
• Title of publication: 5-Chloro-3-methylsulfinyl-2-phenyl-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: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1291 - o1292
• a: 8.1519 ± 0.0005 Å
• b: 8.2258 ± 0.0005 Å
• c: 10.6247 ± 0.0006 Å
• α: 91.195 ± 0.001°
• β: 95.882 ± 0.001°
• γ: 113.439 ± 0.001°
• Cell volume: 648.74 ± 0.07 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: 0.03
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes