Information card for entry 2234579

Structure parameters

• Chemical name: (<i>E</i>)-2-Bromo-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>- pyrazol-4-yl)iminomethyl]-6-methoxyphenyl 4-methylbenzenesulfonate
• Formula: C26 H24 Br N3 O5 S
• Calculated formula: C26 H24 Br N3 O5 S
• SMILES: Brc1c(OS(=O)(=O)c2ccc(cc2)C)c(OC)cc(c1)/C=N/C1C(=O)N(N(C=1C)C)c1ccccc1
• Title of publication: (<i>E</i>)-2-Bromo-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)iminomethyl]-6-methoxyphenyl 4-methylbenzenesulfonate
• Authors of publication: Duan, Zhong-Yu; Yang, Lin; Yang, Li-Ping; Liu, Xiu-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1335
• a: 10.21 ± 0.002 Å
• b: 20.364 ± 0.005 Å
• c: 12.171 ± 0.003 Å
• α: 90°
• β: 90.906 ± 0.004°
• γ: 90°
• Cell volume: 2530.2 ± 1 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: 0.0338
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes