Information card for entry 2215422

Structure parameters

• Chemical name: 2,5-Dimethyl-3-phenylsulfinyl-1-benzofuran
• Formula: C16 H14 O2 S
• Calculated formula: C16 H14 O2 S
• SMILES: S(=O)(c1c(oc2ccc(cc12)C)C)c1ccccc1
• Title of publication: 2,5-Dimethyl-3-phenylsulfinyl-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: 10
• Pages of publication: o4042 - o4042
• a: 11.4663 ± 0.0006 Å
• b: 6.2309 ± 0.0003 Å
• c: 18.847 ± 0.001 Å
• α: 90°
• β: 100.343 ± 0.001°
• γ: 90°
• Cell volume: 1324.65 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes