Information card for entry 2235615

Structure parameters

• Chemical name: 5-Methyl-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazol-3-yl 4-methylbenzenesulfonate
• Formula: C18 H18 N2 O5 S2
• Calculated formula: C18 H18 N2 O5 S2
• SMILES: S(=O)(=O)(n1nc(OS(=O)(=O)c2ccc(cc2)C)cc1C)c1ccc(cc1)C
• Title of publication: 5-Methyl-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazol-3-yl 4-methylbenzenesulfonate
• Authors of publication: Murtaza, Shahzad; Kausar, Naghmana; Tahir, M. Nawaz; Tariq, Javaria; Bibi, Samaira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2196
• a: 22.296 ± 0.002 Å
• b: 8.0444 ± 0.0007 Å
• c: 20.915 ± 0.002 Å
• α: 90°
• β: 98.521 ± 0.006°
• γ: 90°
• Cell volume: 3709.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes