Information card for entry 2230955

Structure parameters

• Chemical name: 5-Chloro-3-cyclopentylsulfinyl-2-methyl-1-benzofuran
• Formula: C14 H15 Cl O2 S
• Calculated formula: C14 H15 Cl O2 S
• SMILES: Clc1cc2c(S(=O)C3CCCC3)c(oc2cc1)C
• Title of publication: 5-Chloro-3-cyclopentylsulfinyl-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: o1557
• a: 6.3337 ± 0.0003 Å
• b: 8.9449 ± 0.0004 Å
• c: 12.1157 ± 0.0005 Å
• α: 73.614 ± 0.002°
• β: 78.11 ± 0.002°
• γ: 88.087 ± 0.002°
• Cell volume: 644.17 ± 0.05 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: 0.049
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes