Information card for entry 2226133

Structure parameters

• Chemical name: 2-(4-Acetamidobenzenesulfonamido)-3-methylbutanoic acid
• Formula: C13 H18 N2 O5 S
• Calculated formula: C13 H18 N2 O5 S
• SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)C(C)C
• Title of publication: 2-(4-Acetamidobenzenesulfonamido)-3-methylbutanoic acid
• Authors of publication: Sharif, Shahzad; Iqbal, Haffsah; Khan, Islam Ullah; John, Peter; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1288
• a: 5.1649 ± 0.0013 Å
• b: 14.724 ± 0.005 Å
• c: 20.688 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1573.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes