Information card for entry 2235239

Structure parameters

• Chemical name: 2,5,7-Trimethyl-3-(4-methylphenylsulfonyl)-1-benzofuran
• Formula: C18 H18 O3 S
• Calculated formula: C18 H18 O3 S
• SMILES: S(=O)(=O)(c1c2cc(cc(c2oc1C)C)C)c1ccc(C)cc1
• Title of publication: 2,5,7-Trimethyl-3-(4-methylphenylsulfonyl)-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: 6
• Pages of publication: o1751
• a: 9.7666 ± 0.0002 Å
• b: 19.4511 ± 0.0005 Å
• c: 8.2979 ± 0.0002 Å
• α: 90°
• β: 98.541 ± 0.001°
• γ: 90°
• Cell volume: 1558.88 ± 0.06 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: 0.0504
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes