Information card for entry 2210477

Structure parameters

• Chemical name: (E)-4-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yliminomethyl)- 2-methoxyphenyl benzenesulfonate
• Formula: C25 H23 N3 O5 S
• Calculated formula: C25 H23 N3 O5 S
• SMILES: S(=O)(=O)(Oc1ccc(cc1OC)/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C)c1ccccc1
• Title of publication: (<i>E</i>)-4-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yliminomethyl)-2-methoxyphenyl benzenesulfonate
• Authors of publication: Zhao, Yan-Li; Zhang, Qiao-Zhen; Chen, Xin; Yu, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4590 - o4591
• a: 7.306 ± 0.007 Å
• b: 12.977 ± 0.012 Å
• c: 13.162 ± 0.012 Å
• α: 89.272 ± 0.015°
• β: 77.437 ± 0.016°
• γ: 78.286 ± 0.014°
• Cell volume: 1192 ± 1.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes