Information card for entry 2226140

Structure parameters

• Chemical name: (<i>E</i>)-5-[(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)ccc(c2)/C=N/C2C(=O)N(N(C=2C)C)c2ccccc2)cc1
• Title of publication: (<i>E</i>)-5-[(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: Guo, Min-Jie; Chen, Xin; Yao, Jing-Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1360
• a: 11.102 ± 0.002 Å
• b: 10.336 ± 0.002 Å
• c: 22.16 ± 0.004 Å
• α: 90°
• β: 98.81 ± 0.03°
• γ: 90°
• Cell volume: 2512.9 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1536
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes