Information card for entry 2231722

Structure parameters

• Chemical name: (2<i>S</i>)-3-(1<i>H</i>-Indol-3-yl)-2-(4-methylbenzenesulfonamido)propionic acid monohydrate
• Formula: C18 H20 N2 O5 S
• Calculated formula: C18 H20 N2 O5 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2.O
• Title of publication: (2<i>S</i>)-3-(1<i>H</i>-Indol-3-yl)-2-(4-methylbenzenesulfonamido)propionic acid monohydrate
• Authors of publication: Khan, Islam Ullah; Arshad, Muhammad Nadeem; Mubashar-ur-Rehman, Hafiz; Harrison, William T. A.; Ali, Muhammad Baqir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2325
• a: 8.4531 ± 0.001 Å
• b: 5.2521 ± 0.0005 Å
• c: 20.867 ± 0.002 Å
• α: 90°
• β: 98.056 ± 0.004°
• γ: 90°
• Cell volume: 917.28 ± 0.16 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: 0.1518
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes