Information card for entry 2235395

Structure parameters

• Chemical name: (<i>E</i>)-5-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4- yl)iminomethyl]-2-methoxyphenyl 4-chlorobenzenesulfonate
• Formula: C25 H22 Cl N3 O5 S
• Calculated formula: C25 H22 Cl N3 O5 S
• SMILES: Clc1ccc(S(=O)(=O)Oc2cc(ccc2OC)/C=N/C2C(=O)N(N(C=2C)C)c2ccccc2)cc1
• Title of publication: (<i>E</i>)-5-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)iminomethyl]-2-methoxyphenyl 4-chlorobenzenesulfonate
• Authors of publication: Lei, Tian-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2110
• a: 11.063 ± 0.002 Å
• b: 10.153 ± 0.002 Å
• c: 22.159 ± 0.004 Å
• α: 90°
• β: 98.73 ± 0.03°
• γ: 90°
• Cell volume: 2460.1 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.0794
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes