Information card for entry 2017129

Structure parameters

• Chemical name: 3-[1-(4-Sulfamoylphenyl)-5-<i>p</i>-tolyl-1<i>H</i>-pyrazol-3-yl]propanoic acid
• Formula: C19 H19 N3 O4 S
• Calculated formula: C19 H19 N3 O4 S
• SMILES: S(=O)(=O)(N)c1ccc(n2nc(cc2c2ccc(cc2)C)CCC(=O)O)cc1
• Title of publication: 3-[1-(4-Sulfamoylphenyl)-5-<i>p</i>-tolyl-1<i>H</i>-pyrazol-3-yl]propanoic acid and 3-[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)-1<i>H</i>-pyrazol-3-yl]propanoic acid‒dichloromethane‒diethyl ether‒water (2/0.72/1/1)
• Authors of publication: Kumarasinghe, Isuru R.; Hruby, Victor J.; Nichol, Gary S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o296 - o299
• a: 5.8382 ± 0.0014 Å
• b: 12.582 ± 0.003 Å
• c: 13.279 ± 0.003 Å
• α: 106.928 ± 0.003°
• β: 97.777 ± 0.003°
• γ: 101.077 ± 0.003°
• Cell volume: 896.6 ± 0.4 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes