Information card for entry 2236872

Structure parameters

• Chemical name: 5-Cyclopentyl-2-(4-fluorophenyl)-3-isopropylsulfonyl-1-benzofuran
• Formula: C22 H23 F O3 S
• Calculated formula: C22 H23 F O3 S
• SMILES: S(=O)(=O)(c1c2cc(ccc2oc1c1ccc(F)cc1)C1CCCC1)C(C)C
• Title of publication: 5-Cyclopentyl-2-(4-fluorophenyl)-3-isopropylsulfonyl-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: 12
• Pages of publication: o3336
• a: 9.4736 ± 0.0003 Å
• b: 19.6185 ± 0.0007 Å
• c: 10.8018 ± 0.0003 Å
• α: 90°
• β: 108.833 ± 0.001°
• γ: 90°
• Cell volume: 1900.12 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes