Information card for entry 2235236

Structure parameters

• Chemical name: <i>N</i>-(4-Methylphenylsulfonyl)succinamic acid
• Formula: C11 H13 N O5 S
• Calculated formula: C11 H13 N O5 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)NC(=O)CCC(=O)O
• Title of publication: <i>N</i>-(4-Methylphenylsulfonyl)succinamic acid
• Authors of publication: Purandara, H.; Foro, Sabine; Gowda, B. Thimme
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1885
• a: 10.2496 ± 0.0009 Å
• b: 17.041 ± 0.002 Å
• c: 7.4721 ± 0.0006 Å
• α: 90°
• β: 101.909 ± 0.009°
• γ: 90°
• Cell volume: 1277 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes