Information card for entry 2225536

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-3-methylsulfanyl-5-phenyl-1-benzofuran
• Formula: C21 H15 Cl O S
• Calculated formula: C21 H15 Cl O S
• SMILES: Clc1ccc(c2oc3c(c2SC)cc(cc3)c2ccccc2)cc1
• Title of publication: 2-(4-Chlorophenyl)-3-methylsulfanyl-5-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: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o802
• a: 10.921 ± 0.001 Å
• b: 7.2225 ± 0.0008 Å
• c: 11.74 ± 0.001 Å
• α: 90°
• β: 115.132 ± 0.006°
• γ: 90°
• Cell volume: 838.35 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes