Information card for entry 2227519

Structure parameters

• Chemical name: (2<i>S</i>)-3-Carbamoyl-2-(4-methoxybenzenesulfonamido)propanoic acid
• Formula: C11 H14 N2 O6 S
• Calculated formula: C11 H14 N2 O6 S
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CC(=O)N)c1ccc(cc1)OC
• Title of publication: (2<i>S</i>)-3-Carbamoyl-2-(4-methoxybenzenesulfonamido)propanoic acid
• Authors of publication: Mubashar-ur-Rehman, Hafiz; Khan, Islam Ullah; Arshad, Muhammad Nadeem; Holman, K. Travis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2596
• a: 7.1462 ± 0.0001 Å
• b: 8.9874 ± 0.0002 Å
• c: 11.1418 ± 0.0002 Å
• α: 90°
• β: 108.09 ± 0.001°
• γ: 90°
• Cell volume: 680.22 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0253
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes