Information card for entry 2221879

Structure parameters

• Chemical name: 2-(3-Methylsulfanyl-5-propyl-1-benzofuran-2-yl)acetic acid
• Formula: C14 H16 O3 S
• Calculated formula: C14 H16 O3 S
• SMILES: S(c1c2cc(ccc2oc1CC(=O)O)CCC)C
• Title of publication: 2-(3-Methylsulfanyl-5-propyl-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: 5
• Pages of publication: o998
• a: 5.1727 ± 0.0006 Å
• b: 8.173 ± 0.001 Å
• c: 16.614 ± 0.002 Å
• α: 94.321 ± 0.002°
• β: 95.831 ± 0.002°
• γ: 91.11 ± 0.002°
• Cell volume: 696.5 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1062
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes