Information card for entry 2200383

Structure parameters

• Chemical name: Ethyl 1-phenyl-3-sulfanyl-5-(4H-1,2,4-triazol-4-yl)pyrazole-4-carboxylate
• Formula: C15 H15 N5 O2 S
• Calculated formula: C15 H15 N5 O2 S
• SMILES: S(c1nn(c(n2cnnc2)c1C(=O)OCC)c1ccccc1)C
• Title of publication: Ethyl 1-phenyl-3-sulfanyl-5-(4<i>H</i>-1,2,4-triazol-4-yl)pyrazole-4-carboxylate
• Authors of publication: Wei-Qiang Chen; Miao Du; Lin-Hong Weng; Gui-Yu Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o619 - o621
• a: 9.669 ± 0.005 Å
• b: 17.063 ± 0.009 Å
• c: 17.875 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2949 ± 3 ų
• Cell temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes