Information card for entry 2230922

Structure parameters

• Chemical name: (<i>E</i>,<i>E</i>)-4-{4-[3-(4-Chloroanilino)-1-hydroxybut-2-enylidene]- 3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}benzenesulfonamide
• Formula: C20 H19 Cl N4 O4 S
• Calculated formula: C20 H19 Cl N4 O4 S
• SMILES: Clc1ccc(N/C(C)=C\C(O)=C2/C(=NN(C2=O)c2ccc(S(=O)(=O)N)cc2)C)cc1
• Title of publication: (<i>E</i>,<i>E</i>)-4-{4-[3-(4-Chloroanilino)-1-hydroxybut-2-enylidene]-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}benzenesulfonamide
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1590
• a: 14.7513 ± 0.0017 Å
• b: 17.545 ± 0.002 Å
• c: 7.6203 ± 0.0009 Å
• α: 90°
• β: 101.496 ± 0.002°
• γ: 90°
• Cell volume: 1932.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0823
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes