Information card for entry 2232968

Structure parameters

• Chemical name: 3-(3-Fluorophenylsulfonyl)-2,5,7-trimethyl-1-benzofuran
• Formula: C17 H15 F O3 S
• Calculated formula: C17 H15 F O3 S
• SMILES: S(=O)(=O)(c1c2cc(cc(c2oc1C)C)C)c1cccc(F)c1
• Title of publication: 3-(3-Fluorophenylsulfonyl)-2,5,7-trimethyl-1-benzofuran
• Authors of publication: Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3359
• a: 7.3603 ± 0.0001 Å
• b: 10.3121 ± 0.0002 Å
• c: 11.059 ± 0.0002 Å
• α: 111.753 ± 0.001°
• β: 92.864 ± 0.001°
• γ: 101.623 ± 0.001°
• Cell volume: 756.42 ± 0.02 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: 0.0397
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes