Information card for entry 2218968

Structure parameters

• Chemical name: 2-(5,7-Dimethyl-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
• Formula: C13 H14 O3 S
• Calculated formula: C13 H14 O3 S
• SMILES: S(c1c2cc(cc(c2oc1CC(=O)O)C)C)C
• Title of publication: 2-(5,7-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: 8
• Pages of publication: o1598
• a: 4.7225 ± 0.0009 Å
• b: 7.476 ± 0.002 Å
• c: 17.687 ± 0.003 Å
• α: 80.91 ± 0.03°
• β: 89.86 ± 0.03°
• γ: 80.67 ± 0.03°
• Cell volume: 608.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes