Information card for entry 2231280

Structure parameters

• Chemical name: 2-(5-Cyclohexyl-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
• Formula: C17 H20 O3 S
• Calculated formula: C17 H20 O3 S
• SMILES: S(c1c2cc(ccc2oc1CC(=O)O)C1CCCCC1)C
• Title of publication: 2-(5-Cyclohexyl-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
• 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: 8
• Pages of publication: o1957
• a: 7.3434 ± 0.0002 Å
• b: 9.0765 ± 0.0003 Å
• c: 11.6009 ± 0.0004 Å
• α: 86.086 ± 0.002°
• β: 86.083 ± 0.002°
• γ: 86.69 ± 0.002°
• Cell volume: 768.53 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes