Information card for entry 2233867

Structure parameters

• Chemical name: 4-{(4<i>Z</i>)-4-[(2<i>Z</i>)-3-(4-Fluoroanilino)-1-hydroxybut-2-en-1-ylidene]- 3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}benzenesulfonamide
• Formula: C20 H19 F N4 O4 S
• Calculated formula: C20 H19 F N4 O4 S
• SMILES: S(=O)(=O)(N)c1ccc(N2N=C(/C(C2=O)=C(\C=C(/Nc2ccc(F)cc2)C)O)C)cc1
• Title of publication: 4-{(4<i>Z</i>)-4-[(2<i>Z</i>)-3-(4-Fluoroanilino)-1-hydroxybut-2-en-1-ylidene]-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; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o762 - o763
• a: 7.8121 ± 0.0005 Å
• b: 10.0137 ± 0.0008 Å
• c: 12.6003 ± 0.0009 Å
• α: 97.95 ± 0.006°
• β: 104.632 ± 0.006°
• γ: 98.394 ± 0.006°
• Cell volume: 927.58 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes