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Information card for entry 2242893
Preview
| Coordinates | 2242893.cif |
|---|---|
| Structure factors | 2242893.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Methyl-4-(5-methyl-1<i>H</i>-pyrazol-3-yl)-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one 5-methyl-4-(5-methyl-1<i>H</i>-pyrazol-2-ium-3-yl)-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-1-ide monohydrate |
|---|---|
| Formula | C28 H30 N8 O3 |
| Calculated formula | C28 H30 N8 O3 |
| SMILES | O=C1N(NC(=C1c1n[nH]c(c1)C)C)c1ccccc1.O=C1N(N=C(/C1=C1/NNC(=C1)C)C)c1ccccc1.O |
| Title of publication | Co-crystallization of a neutral molecule and its zwitterionic tautomer: structure and Hirshfeld surface analysis of 5-methyl-4-(5-methyl-1<i>H</i>-pyrazol-3-yl)-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one 5-methyl-4-(5-methyl-1<i>H</i>-pyrazol-2-ium-3-yl)-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-1-ide monohydrate |
| Authors of publication | Asiri, Abdullah M.; Alzahrani, Khalid A. H.; Faidallah, Hassan M.; Alamry, Khalid A.; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 565 - 570 |
| a | 11.7007 ± 0.0006 Å |
| b | 7.0419 ± 0.0003 Å |
| c | 31.2567 ± 0.0017 Å |
| α | 90° |
| β | 98.379 ± 0.005° |
| γ | 90° |
| Cell volume | 2547.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0731 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242893.cif 2242893.hkl |
| 214502 | 2019-04-05 | cif/ hkl/ Adding structures of 2242893 via cif-deposit CGI script. |
2242893.cif 2242893.hkl |
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Users of the data should acknowledge the original authors of the
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