Information card for entry 2236259

Structure parameters

• Chemical name: 2-Benzenesulfonamido-3-methylbutyric acid
• Formula: C11 H15 N O4 S
• Calculated formula: C11 H15 N O4 S
• SMILES: CC([C@@H](C(=O)O)NS(=O)(=O)c1ccccc1)C
• Title of publication: 2-Benzenesulfonamido-3-methylbutyric acid
• Authors of publication: Arshad, Muhammad Nadeem; Danish, Muhammad; Tahir, Muhammad Nawaz; Aabideen, Zain Ul; Asiri, Abdullah M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2665
• a: 5.4954 ± 0.0003 Å
• b: 15.5097 ± 0.001 Å
• c: 15.5106 ± 0.0009 Å
• α: 90°
• β: 94.043 ± 0.003°
• γ: 90°
• Cell volume: 1318.71 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes