Information card for entry 2222489

Structure parameters

• Chemical name: 2-(5-Isopropyl-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
• Formula: C14 H16 O3 S
• Calculated formula: C14 H16 O3 S
• SMILES: CSc1c(CC(=O)O)oc2c1cc(cc2)C(C)C
• Title of publication: 2-(5-Isopropyl-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1527
• a: 17.16 ± 0.002 Å
• b: 8.7773 ± 0.0007 Å
• c: 17.819 ± 0.002 Å
• α: 90°
• β: 93.905 ± 0.002°
• γ: 90°
• Cell volume: 2677.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes