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Information card for entry 1546684
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| Coordinates | 1546684.cif |
|---|---|
| Structure factors | 1546684.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Methyl-4-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one |
|---|---|
| Formula | C20 H18 N4 O |
| Calculated formula | C20 H18 N4 O |
| SMILES | O=C1N(NC(=C1c1n(nc(c1)C)c1ccccc1)C)c1ccccc1 |
| Title of publication | 5-Methyl-4-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one |
| Authors of publication | Ghandour, Ismail; Mague, Joel T.; Bouayad, Abdelouahed; Chakroune, Said; Essassi, El Mokhtar; Kandri Rodi, Youssef |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | x170853 |
| a | 18.2838 ± 0.0013 Å |
| b | 7.7956 ± 0.0006 Å |
| c | 11.8081 ± 0.0008 Å |
| α | 90° |
| β | 100.393 ± 0.003° |
| γ | 90° |
| Cell volume | 1655.4 ± 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 | 0.0381 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546684.cif 1546684.hkl |
| 199278 | 2017-07-25 | cif/ hkl/ Adding structures of 1546684 via cif-deposit CGI script. |
1546684.cif 1546684.hkl |
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Users of the data should acknowledge the original authors of the
structural data.