Information card for entry 2210478

Structure parameters

• Chemical name: (E)-5-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yliminomethyl)- 2-methoxyphenyl benzenesulfonate
• Formula: C26 H25 N3 O5 S
• Calculated formula: C26 H25 N3 O5 S
• SMILES: S(=O)(=O)(Oc1c(OC)ccc(c1)/C=N/C1C(=O)N(N(C=1C)C)c1ccccc1)c1ccc(cc1)C
• Title of publication: (<i>E</i>)-5-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yliminomethyl)-2-methoxyphenyl benzenesulfonate
• 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: o4592 - o4593
• a: 9.793 ± 0.002 Å
• b: 9.831 ± 0.002 Å
• c: 13.627 ± 0.003 Å
• α: 79.705 ± 0.004°
• β: 77.524 ± 0.004°
• γ: 74.56 ± 0.003°
• Cell volume: 1224.4 ± 0.4 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: 0.0802
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes