Information card for entry 2234285

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]-2-methoxyphenyl 4-bromobenzenesulfonate
• Formula: C25 H22 Br N3 O5 S
• Calculated formula: C25 H22 Br N3 O5 S
• SMILES: Brc1ccc(S(=O)(=O)Oc2c(OC)cc(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]-2-methoxyphenyl 4-bromobenzenesulfonate
• Authors of publication: Duan, Zhong-Yu; Ma, Guo-Li; Yang, Li-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1039
• a: 7.271 ± 0.002 Å
• b: 12.654 ± 0.004 Å
• c: 13.645 ± 0.005 Å
• α: 88.252 ± 0.015°
• β: 85.695 ± 0.014°
• γ: 73.623 ± 0.012°
• Cell volume: 1201 ± 0.7 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: 0.031
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes