Information card for entry 2216131

Structure parameters

• Chemical name: 2-[5-(4-Bromophenyl)-3-methylsulfanyl-1-benzofuran-2-yl]acetic acid
• Formula: C17 H13 Br O3 S
• Calculated formula: C17 H13 Br O3 S
• SMILES: CSc1c(CC(=O)O)oc2c1cc(cc2)c1ccc(cc1)Br
• Title of publication: 2-[5-(4-Bromophenyl)-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: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4331 - o4331
• a: 7.7531 ± 0.0001 Å
• b: 10.8299 ± 0.0001 Å
• c: 19.5621 ± 0.0002 Å
• α: 104.131 ± 0.001°
• β: 93.631 ± 0.001°
• γ: 92.87 ± 0.001°
• Cell volume: 1585.99 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes