Information card for entry 2211469

Structure parameters

• Chemical name: (E)-3-[(1,5-Dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-ylimino)methylene]phenyl 4-methylbenzenesulfonate
• Formula: C25 H23 N3 O4 S
• Calculated formula: C25 H23 N3 O4 S
• SMILES: S(=O)(=O)(Oc1cccc(c1)/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C)c1ccc(cc1)C
• Title of publication: (<i>E</i>)-3-[(1,5-Dimethyl-3-oxo-2-phenyl-1<i>H</i>-pyrazol-4-ylimino)methylene]phenyl 4-methylbenzenesulfonate
• Authors of publication: Chen, Xin; Yu, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5525 - o5526
• a: 9.2661 ± 0.0018 Å
• b: 9.5978 ± 0.0018 Å
• c: 26.195 ± 0.005 Å
• α: 90°
• β: 97.693 ± 0.003°
• γ: 90°
• Cell volume: 2308.7 ± 0.8 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: 0.0961
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes