Information card for entry 2219875

Structure parameters

• Chemical name: (<i>E</i>)-4-[(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)Oc2ccc(cc2)/C=N/C2C(=O)N(N(C=2C)C)c2ccccc2)cc1
• Title of publication: (<i>E</i>)-4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)iminomethyl]phenyl 4-bromobenzenesulfonate
• Authors of publication: Han, Jian-Rong; Tian, Xia; Zhen, Xiao-Li; Li, Zhen-Chao; Liu, Shou-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2244
• a: 6.9959 ± 0.0014 Å
• b: 33.222 ± 0.006 Å
• c: 10.218 ± 0.002 Å
• α: 90°
• β: 95.992 ± 0.003°
• γ: 90°
• Cell volume: 2361.9 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1068
• 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