Information card for entry 2223547

Structure parameters

• Chemical name: Methyl 2-[5-(4-hydroxyphenyl)-3-methylsulfanyl-1-benzofuran-2-yl]acetate
• Formula: C18 H16 O4 S
• Calculated formula: C18 H16 O4 S
• SMILES: S(c1c2cc(ccc2oc1CC(=O)OC)c1ccc(O)cc1)C
• Title of publication: Methyl 2-[5-(4-hydroxyphenyl)-3-methylsulfanyl-1-benzofuran-2-yl]acetate
• 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: 10
• Pages of publication: o2529
• a: 13.6661 ± 0.0006 Å
• b: 7.6643 ± 0.0003 Å
• c: 15.6344 ± 0.0007 Å
• α: 90°
• β: 95.4731 ± 0.0006°
• γ: 90°
• Cell volume: 1630.1 ± 0.12 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: 0.0516
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes