Information card for entry 2223002

Structure parameters

• Chemical name: Isopropyl 2-[5-(4-hydroxyphenyl)-3-methylsulfanyl-1-benzofuran-2-yl]acetate
• Formula: C20 H20 O4 S
• Calculated formula: C20 H20 O4 S
• SMILES: S(c1c2cc(ccc2oc1CC(=O)OC(C)C)c1ccc(O)cc1)C
• Title of publication: Isopropyl 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: 9
• Pages of publication: o2267
• a: 31.375 ± 0.003 Å
• b: 8.0055 ± 0.0007 Å
• c: 15.274 ± 0.001 Å
• α: 90°
• β: 107.727 ± 0.001°
• γ: 90°
• Cell volume: 3654.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes