Information card for entry 2210588

Structure parameters

• Chemical name: (E)-2-{2-[(1,5-Dimethyl-3-oxo-1-phenyl-2,3-dihydro-1H-pyrazol-4- ylimino)methyl]phenoxy}ethyl p-toluenesulfonate
• Formula: C27 H27 N3 O5 S
• Calculated formula: C27 H27 N3 O5 S
• SMILES: S(=O)(=O)(OCCOc1ccccc1/C=N/C1C(=O)N(N(C=1C)C)c1ccccc1)c1ccc(C)cc1
• Title of publication: (<i>E</i>)-2-{2-[(1,5-Dimethyl-3-oxo-1-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-ylimino)methyl]phenoxy}ethyl <i>p</i>-toluenesulfonate
• Authors of publication: Chen, Xin; Yu, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4728 - o4729
• a: 12.505 ± 0.002 Å
• b: 25.713 ± 0.004 Å
• c: 8.1019 ± 0.0014 Å
• α: 90°
• β: 106.453 ± 0.003°
• γ: 90°
• Cell volume: 2498.4 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.105
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes