Information card for entry 2212369

Structure parameters

• Chemical name: (3-Methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid
• Formula: C17 H14 O3 S
• Calculated formula: C17 H14 O3 S
• SMILES: S(c1c(oc2c1cc(cc2)CC(=O)O)c1ccccc1)C
• Title of publication: (3-Methylsulfanyl-2-phenyl-1-benzofuran-5-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: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o442 - o443
• a: 5.1605 ± 0.0004 Å
• b: 15.585 ± 0.001 Å
• c: 17.57 ± 0.001 Å
• α: 90°
• β: 95.085 ± 0.001°
• γ: 90°
• Cell volume: 1407.53 ± 0.16 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: 0.0614
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes