Information card for entry 2208931

Structure parameters

• Chemical name: 4-(Tosylamino)benzoic acid
• Formula: C14 H13 N O4 S
• Calculated formula: C14 H13 N O4 S
• SMILES: N(S(=O)(=O)c1ccc(C)cc1)c1ccc(cc1)C(=O)O
• Title of publication: 4-(Tosylamino)benzoic acid
• Authors of publication: Zhi-Hong Nan; Jun-De Xing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1978 - o1979
• a: 5.1626 ± 0.001 Å
• b: 13.178 ± 0.003 Å
• c: 20.003 ± 0.004 Å
• α: 90°
• β: 92.11 ± 0.03°
• γ: 90°
• Cell volume: 1359.9 ± 0.5 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: 0.043
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes