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Information card for entry 1549607
Preview
| Coordinates | 1549607.cif |
|---|---|
| Structure factors | 1549607.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Methyl-4-phenyl-3-[4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine |
|---|---|
| Formula | C19 H13 F3 N4 |
| Calculated formula | C19 H13 F3 N4 |
| SMILES | FC(F)(F)c1ccc(c2nn(c3ncnc(c23)c2ccccc2)C)cc1 |
| Title of publication | 1-Methyl-4-phenyl-3-[4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine |
| Authors of publication | El Hafi, Mohamed; Boulhaoua, Mohammed; Lahmidi, Sanae; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | x180875 |
| a | 15.0553 ± 0.001 Å |
| b | 15.7338 ± 0.0012 Å |
| c | 6.9701 ± 0.0005 Å |
| α | 90° |
| β | 99.54 ± 0.004° |
| γ | 90° |
| Cell volume | 1628.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0813 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1332 |
| Weighted residual factors for all reflections included in the refinement | 0.1471 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208656 (current) | 2018-06-26 | cif/ hkl/ Adding structures of 1549607 via cif-deposit CGI script. |
1549607.cif 1549607.hkl |
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Users of the data should acknowledge the original authors of the
structural data.