Information card for entry 2235741

Structure parameters

• Chemical name: 2-(1,5-Diphenyl-1<i>H</i>-pyrazol-3-yloxy)-1-(2-sulfanylidene-1,3- thiazolidin-3-yl)ethanone
• Formula: C20 H17 N3 O2 S2
• Calculated formula: C20 H17 N3 O2 S2
• SMILES: S1CCN(C1=S)C(=O)COc1nn(c(c1)c1ccccc1)c1ccccc1
• Title of publication: 2-(1,5-Diphenyl-1<i>H</i>-pyrazol-3-yloxy)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
• Authors of publication: Li, Yi; Liu, Yuan-Yuan; Xiong, Xiao-Hui; Wei, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2419
• a: 12.813 ± 0.003 Å
• b: 16.453 ± 0.003 Å
• c: 8.947 ± 0.0018 Å
• α: 90°
• β: 97.68 ± 0.03°
• γ: 90°
• Cell volume: 1869.2 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1083
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes