Information card for entry 2239663

Structure parameters

• Common name: pyrazole
• Chemical name: 2-[5-(2-Methylphenyl)-3-(2-methylstyryl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-6-(thiophen-2-yl)-4-(trifluoromethyl)pyrimidine chloroform monosolvate
• Formula: C29 H24 Cl3 F3 N4 S
• Calculated formula: C29 H24 Cl3 F3 N4 S
• SMILES: s1c(c2nc(nc(c2)C(F)(F)F)N2N=C(/C=C/c3c(cccc3)C)CC2c2ccccc2C)ccc1.ClC(Cl)Cl
• Title of publication: 2-[5-(2-Methylphenyl)-3-(2-methylstyryl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-6-(thiophen-2-yl)-4-(trifluoromethyl)pyrimidine chloroform monosolvate
• Authors of publication: Flores, Alex Fabiani Claro; Flores, Darlene Correia; de Vicenti, Juliano Rosa; Campos, Patrick Teixeira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o789 - o790
• a: 10.6606 ± 0.0003 Å
• b: 11.0902 ± 0.0003 Å
• c: 13.423 ± 0.0004 Å
• α: 100.518 ± 0.002°
• β: 105.863 ± 0.002°
• γ: 100.848 ± 0.002°
• Cell volume: 1452.55 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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 all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.2241
• Weighted residual factors for all reflections included in the refinement: 0.2419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes