Information card for entry 2208308

Structure parameters

• Chemical name: 2-(2-methoxyphenylsulfanyl)benzoic acid
• Formula: C14 H12 O3 S
• Calculated formula: C14 H12 O3 S
• SMILES: S(c1c(C(=O)O)cccc1)c1ccccc1OC
• Title of publication: 2-(2-Methoxyphenylsulfanyl)benzoic acid
• Authors of publication: Li, Ai-Jun; Tao, Min-Li; Ma,Jing; Zhou, Xue-Qin; Liu, Dong-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1176 - o1177
• a: 7.165 ± 0.003 Å
• b: 7.768 ± 0.003 Å
• c: 11.907 ± 0.004 Å
• α: 103.505 ± 0.006°
• β: 100.886 ± 0.006°
• γ: 101.474 ± 0.006°
• Cell volume: 612 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0767
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes