Information card for entry 2233761

Structure parameters

• Chemical name: Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1<i>H</i>-pyrazole-4- carboxylate dimethyl sulfoxide hemisolvate
• Formula: C18 H16 Cl3 N4 O2.5 S0.5
• Calculated formula: C18 H16 Cl3 N4 O2.5 S0.5
• SMILES: CS(=O)C.CCOC(=O)c1c(nn(c1N)c1c(Cl)cc(cc1Cl)Cl)c1ccncc1
• Title of publication: Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1<i>H</i>-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate
• Authors of publication: Abu Thaher, Bassam; Koch, Pierre; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o917 - o918
• a: 13.501 ± 0.002 Å
• b: 10.3222 ± 0.0015 Å
• c: 14.889 ± 0.002 Å
• α: 90°
• β: 100.453 ± 0.005°
• γ: 90°
• Cell volume: 2040.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1507
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes