Information card for entry 2238476

Structure parameters

• Common name: arylpyrazoles
• Chemical name: Ethyl 5-amino-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazole-4-carboxylate
• Formula: C13 H15 N3 O4 S
• Calculated formula: C13 H15 N3 O4 S
• SMILES: CCOC(=O)c1cnn(c1N)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Ethyl 5-amino-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazole-4-carboxylate
• Authors of publication: Elgazwy, Abdel-Sattar S. Hamad; Nassar, Ibrahim F.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1376
• a: 6.27869 ± 0.00007 Å
• b: 15.43607 ± 0.00012 Å
• c: 15.27141 ± 0.00013 Å
• α: 90°
• β: 96.2633 ± 0.0009°
• γ: 90°
• Cell volume: 1471.24 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes