Information card for entry 2234312

Structure parameters

• Chemical name: 2-(5-Fluoro-3-isopropylsulfanyl-7-methyl-1-benzofuran-2-yl)acetic acid
• Formula: C14 H15 F O3 S
• Calculated formula: C14 H15 F O3 S
• SMILES: S(c1c2cc(F)cc(c2oc1CC(=O)O)C)C(C)C
• Title of publication: 2-(5-Fluoro-3-isopropylsulfanyl-7-methyl-1-benzofuran-2-yl)acetic acid
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o946
• a: 8.4365 ± 0.0002 Å
• b: 9.2771 ± 0.0002 Å
• c: 9.7956 ± 0.0002 Å
• α: 91.404 ± 0.001°
• β: 91.271 ± 0.0001°
• γ: 115.111 ± 0.001°
• Cell volume: 693.55 ± 0.03 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: 0.0586
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes