Information card for entry 2008674

Structure parameters

• Common name: 2-(isopropylthio)benzoic acid
• Formula: C10 H12 O2 S
• Calculated formula: C10 H12 O2 S
• SMILES: CC(Sc1ccccc1C(=O)O)C
• Title of publication: 2-(Isopropylthio)benzoic acid
• Authors of publication: Gerkin, Roger E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1190 - 1192
• a: 8.376 ± 0.001 Å
• b: 9.7236 ± 0.0009 Å
• c: 12.325 ± 0.001 Å
• α: 90°
• β: 96.9 ± 0.01°
• γ: 90°
• Cell volume: 996.54 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.66
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No