Information card for entry 2230653

Structure parameters

• Chemical name: 3-Cyclopentylsulfonyl-5-fluoro-2-methyl-1-benzofuran
• Formula: C14 H15 F O3 S
• Calculated formula: C14 H15 F O3 S
• SMILES: Cc1oc2c(c1S(=O)(=O)C1CCCC1)cc(cc2)F
• Title of publication: 3-Cyclopentylsulfonyl-5-fluoro-2-methyl-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: 7
• Pages of publication: o1689
• a: 10.0568 ± 0.0008 Å
• b: 10.2697 ± 0.0008 Å
• c: 13.2894 ± 0.001 Å
• α: 95.033 ± 0.004°
• β: 109.14 ± 0.004°
• γ: 91.229 ± 0.004°
• Cell volume: 1289.82 ± 0.18 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: 0.0692
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1189
• 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: Yes
• Has Fobs: Yes