Information card for entry 2211335

Structure parameters

• Chemical name: (E)-4-Bromo-2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4- ylimino)methyl]-6-methoxyphenyl 4-methylbenzenesulfonate N,N'-dimethylformamide solvate
• Formula: C29 H31 Br N4 O6 S
• Calculated formula: C29 H31 Br N3.998 O6 S
• SMILES: COc1cc(Br)cc(c1OS(=O)(=O)c1ccc(cc1)C)/C=N/c1c(C)n(n(c1=O)c1ccccc1)C.O=CN(C)C
• Title of publication: (<i>E</i>)-4-Bromo-2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-ylimino)methyl]-6-methoxyphenyl 4-methylbenzenesulfonate <i>N</i>,<i>N</i>-dimethylformamide solvate
• Authors of publication: Shi, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5429 - o5431
• a: 7.4537 ± 0.0011 Å
• b: 13.5585 ± 0.0019 Å
• c: 15.509 ± 0.002 Å
• α: 109.269 ± 0.002°
• β: 93.852 ± 0.002°
• γ: 94.085 ± 0.003°
• Cell volume: 1468.9 ± 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: 0.0886
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes