Information card for entry 2236327

Structure parameters

• Chemical name: 5-Cyclopentyl-2-(4-methylphenyl)-3-methylsulfinyl-1-benzofuran
• Formula: C21 H22 O2 S
• Calculated formula: C20.994 H22 O2 S
• Title of publication: 5-Cyclopentyl-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: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3124
• a: 15.2869 ± 0.0005 Å
• b: 7.2881 ± 0.0003 Å
• c: 15.3608 ± 0.0006 Å
• α: 90°
• β: 97.599 ± 0.002°
• γ: 90°
• Cell volume: 1696.35 ± 0.11 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: 0.0791
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes