Information card for entry 2213639

Structure parameters

• Chemical name: (<i>E</i>)-2-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4- ylimino)methylene]phenyl benzenesulfonate
• Formula: C24 H21 N3 O4 S
• Calculated formula: C24 H21 N3 O4 S
• SMILES: S(=O)(=O)(Oc1ccccc1/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C)c1ccccc1
• Title of publication: (<i>E</i>)-2-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-ylimino)methylene]phenyl benzenesulfonate
• Authors of publication: Chen, Xin; Yu, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2936 - o2938
• a: 8.822 ± 0.007 Å
• b: 10.793 ± 0.008 Å
• c: 11.029 ± 0.008 Å
• α: 90°
• β: 98.896 ± 0.013°
• γ: 90°
• Cell volume: 1037.5 ± 1.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1101
• 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