Information card for entry 2219345

Structure parameters

• Chemical name: 2-(6,7-Dimethyl-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
• Formula: C13 H14 O3 S
• Calculated formula: C13 H14 O3 S
• SMILES: S(c1c2ccc(c(c2oc1CC(=O)O)C)C)C
• Title of publication: 2-(6,7-Dimethyl-3-methylsulfanyl-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: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1688
• a: 18.05 ± 0.002 Å
• b: 4.9422 ± 0.0005 Å
• c: 13.885 ± 0.001 Å
• α: 90°
• β: 104.451 ± 0.002°
• γ: 90°
• Cell volume: 1199.4 ± 0.2 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: 0.0463
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes