Information card for entry 2211201

Structure parameters

• Chemical name: [2-Methyl-3-methylsulfanyl-1-(benzofuran-5-yl)]acetic acid
• Formula: C12 H12 O3 S
• Calculated formula: C12 H12 O3 S
• SMILES: S(c1c2cc(CC(=O)O)ccc2oc1C)C
• Title of publication: [2-Methyl-3-methylsulfanyl-1-(benzofuran-5-yl)]acetic acid
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Kang, Byoung Won; 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: o4800 - o4801
• a: 7.1751 ± 0.0005 Å
• b: 8.1457 ± 0.0006 Å
• c: 9.8533 ± 0.0007 Å
• α: 81.998 ± 0.001°
• β: 85.12 ± 0.001°
• γ: 85.8 ± 0.001°
• Cell volume: 567.11 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes