Information card for entry 2209109

Structure parameters

• Chemical name: 2,3-Dimethyl-2-(p-tolylsulfonyl)butyric acid
• Formula: C13 H18 O4 S
• Calculated formula: C13 H18 O4 S
• SMILES: S(=O)(=O)(C(C)(C(=O)O)C(C)C)c1ccc(cc1)C
• Title of publication: 2,3-Dimethyl-2-(<i>p</i>-tolylsulfonyl)butyric acid
• Authors of publication: Jones, Peter G.; Łysiak, Violetta; Jarzembek, Krystyna; Kuś, Piotr
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2427 - o2428
• a: 10.6198 ± 0.0011 Å
• b: 12.4497 ± 0.0012 Å
• c: 20.141 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2662.9 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes