Information card for entry 2219337

Structure parameters

• Chemical name: 2-Methyl-3-phenylsulfonyl-5-propyl-1-benzofuran
• Formula: C18 H18 O3 S
• Calculated formula: C18 H18 O3 S
• SMILES: S(=O)(=O)(c1c2cc(ccc2oc1C)CCC)c1ccccc1
• Title of publication: 2-Methyl-3-phenylsulfonyl-5-propyl-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: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1761
• a: 7.2712 ± 0.0009 Å
• b: 17.583 ± 0.002 Å
• c: 12.788 ± 0.002 Å
• α: 90°
• β: 102.669 ± 0.002°
• γ: 90°
• Cell volume: 1595.1 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes