Information card for entry 2202445

Structure parameters

• Formula: C21 H20 F3 N3 O5 S
• Calculated formula: C21 H20 F3 N3 O5 S
• SMILES: S(=O)(=O)(N)c1c(cc(n2nc(cc2c2ccc(OC)cc2)C(F)(F)F)cc1)COC(=O)CC
• Title of publication: 5-[5-(4-Methoxyphenyl)-3-trifluoromethyl-1<i>H</i>-pyrazol-1-yl]-2-sulfamoylbenzyl propionate: a novel 1,5-diraylpyrazole class of COX-2 inhibitor
• Authors of publication: K. Vyas; A. Sivalakshmidevi; S. K. Singh; Y. Koteswar Rao; G. Om Reddy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1731 - o1732
• a: 10.449 ± 0.0008 Å
• b: 12.0126 ± 0.0008 Å
• c: 9.2196 ± 0.0009 Å
• α: 111.068 ± 0.006°
• β: 94.851 ± 0.007°
• γ: 86.328 ± 0.006°
• Cell volume: 1075.31 ± 0.16 ų
• Cell temperature: 298.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No