Information card for entry 2231854

Structure parameters

• Chemical name: 5-Chloro-3-cyclopentylsulfonyl-2-methyl-1-benzofuran
• Formula: C14 H15 Cl O3 S
• Calculated formula: C14 H15 Cl O3 S
• SMILES: S(=O)(=O)(c1c2cc(Cl)ccc2oc1C)C1CCCC1
• Title of publication: 5-Chloro-3-cyclopentylsulfonyl-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: 10
• Pages of publication: o2805
• a: 7.4833 ± 0.0008 Å
• b: 8.7888 ± 0.0009 Å
• c: 10.9061 ± 0.001 Å
• α: 66.919 ± 0.005°
• β: 82.848 ± 0.006°
• γ: 82.689 ± 0.006°
• Cell volume: 652.31 ± 0.12 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: 0.0544
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes