Information card for entry 2220049

Structure parameters

• Chemical name: (<i>E</i>)-3-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4- yl)iminomethyl]phenyl 4-bromobenzenesulfonate
• Formula: C24 H20 Br N3 O4 S
• Calculated formula: C24 H20 Br N3 O4 S
• SMILES: Brc1ccc(S(=O)(=O)Oc2cc(ccc2)/C=N/C2C(=O)N(N(C=2C)C)c2ccccc2)cc1
• Title of publication: (<i>E</i>)-3-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)iminomethyl]phenyl 4-bromobenzenesulfonate
• Authors of publication: Li, Mei; Chen, Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2349
• a: 9.3152 ± 0.0017 Å
• b: 10.1223 ± 0.0018 Å
• c: 13.472 ± 0.003 Å
• α: 94.507 ± 0.003°
• β: 109.034 ± 0.003°
• γ: 102.953 ± 0.003°
• Cell volume: 1154.3 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0533
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes