Information card for entry 2238407

Structure parameters

• Chemical name: 5-Chloro-2-(4-methylphenyl)-3-methylsulfinyl-1-benzofuran
• Formula: C16 H13 Cl O2 S
• Calculated formula: C16 H13 Cl O2 S
• SMILES: Clc1cc2c(S(=O)C)c(oc2cc1)c1ccc(cc1)C
• Title of publication: 5-Chloro-2-(4-methylphenyl)-3-methylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1213
• a: 8.0694 ± 0.0008 Å
• b: 8.0763 ± 0.0008 Å
• c: 11.4208 ± 0.0011 Å
• α: 90.185 ± 0.006°
• β: 96.28 ± 0.006°
• γ: 111.701 ± 0.006°
• Cell volume: 686.63 ± 0.12 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: 0.0429
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes