Information card for entry 2235612

Structure parameters

• Chemical name: 3-(1<i>H</i>-Indol-3-yl)-2-(2-nitrobenzenesulfonamido)propanoic acid
• Formula: C17 H15 N3 O6 S
• Calculated formula: C17 H15 N3 O6 S
• SMILES: c12ccccc1[nH]cc2C[C@@H](C(=O)O)NS(=O)(=O)c1ccccc1N(=O)=O
• Title of publication: 3-(1<i>H</i>-Indol-3-yl)-2-(2-nitrobenzenesulfonamido)propanoic acid including an unknown solvate
• Authors of publication: Khan, Islam Ullah; Mubashar-ur-Rehman, Hafiz; Aziz, Salman; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2019
• a: 9.6818 ± 0.0005 Å
• b: 9.6818 ± 0.0005 Å
• c: 44.017 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4126 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes