Information card for entry 2240012

Structure parameters

• Chemical name: 2-Ethyl-3-(4-fluorophenylsulfonyl)-5,7-dimethyl-1-benzofuran
• Formula: C18 H17 F O3 S
• Calculated formula: C18 H17 F O3 S
• SMILES: S(=O)(=O)(c1c2cc(cc(c2oc1CC)C)C)c1ccc(F)cc1
• Title of publication: Crystal structure of 2-ethyl-3-(4-fluorophenylsulfonyl)-5,7-dimethyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 249 - 251
• a: 8.8756 ± 0.0002 Å
• b: 9.3917 ± 0.0002 Å
• c: 11.0284 ± 0.0002 Å
• α: 65.735 ± 0.001°
• β: 80.735 ± 0.001°
• γ: 71.145 ± 0.001°
• Cell volume: 792.68 ± 0.03 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: 0.0418
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1081
• 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: No
• Has Fobs: Yes