Information card for entry 2211208

Structure parameters

• Chemical name: Ethyl [5-(4-hydroxyphenyl)-3-methylsulfanyl-1-benzofuran-2-yl]acetate
• Formula: C19 H18 O4 S
• Calculated formula: C19 H18 O4 S
• SMILES: S(c1c2cc(c3ccc(O)cc3)ccc2oc1CC(=O)OCC)C
• Title of publication: Ethyl [5-(4-hydroxyphenyl)-3-methylsulfanyl-1-benzofuran-2-yl]acetate
• Authors of publication: Choi, Hong Dae; Kang, Byoung Won; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5121 - o5122
• a: 31.778 ± 0.002 Å
• b: 7.7645 ± 0.0004 Å
• c: 15.6227 ± 0.0008 Å
• α: 90°
• β: 111.33 ± 0.001°
• γ: 90°
• Cell volume: 3590.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes