Information card for entry 2227617

Structure parameters

• Chemical name: 2-(2,5-Dichlorobenzenesulfonamido)-3-methylbutanoic acid
• Formula: C11 H13 Cl2 N O4 S
• Calculated formula: C11 H13 Cl2 N O4 S
• SMILES: Clc1c(S(=O)(=O)N[C@@H](C(C)C)C(=O)O)cc(Cl)cc1
• Title of publication: 2-(2,5-Dichlorobenzenesulfonamido)-3-methylbutanoic acid
• Authors of publication: Khan, Islam Ullah; John, Peter; Iqbal, Haffsah; Sharif, Shahzad; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2888
• a: 5.4584 ± 0.0002 Å
• b: 14.0623 ± 0.0006 Å
• c: 19.4545 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1493.28 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.052
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes