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Information card for entry 2239663
Preview
Coordinates | 2239663.cif |
---|---|
Structure factors | 2239663.hkl |
Original IUCr paper | HTML |
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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2239663.html
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Users of the data should acknowledge the original authors of the
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