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Information card for entry 2242907
Preview
| Coordinates | 2242907.cif |
|---|---|
| Structure factors | 2242907.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Methoxyphenyl)-1-methyl-4-phenyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine |
|---|---|
| Formula | C19 H16 N4 O |
| Calculated formula | C19 H16 N4 O |
| SMILES | O(c1ccc(c2nn(c3ncnc(c23)c2ccccc2)C)cc1)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 3-(4-methoxyphenyl)-1-methyl-4-phenyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine |
| Authors of publication | El Hafi, Mohamed; Kansiz, Sevgi; Lahmidi, Sanae; Boulhaoua, Mohammed; Ramli, Youssef; Dege, Necmi; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 638 - 641 |
| a | 6.5227 ± 0.0003 Å |
| b | 7.8979 ± 0.0004 Å |
| c | 30.7774 ± 0.0015 Å |
| α | 90° |
| β | 95.389 ± 0.002° |
| γ | 90° |
| Cell volume | 1578.51 ± 0.13 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.0913 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214653 (current) | 2019-04-16 | cif/ hkl/ Adding structures of 2242907 via cif-deposit CGI script. |
2242907.cif 2242907.hkl |
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Users of the data should acknowledge the original authors of the
structural data.