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Information card for entry 2023485
Preview
| Coordinates | 2023485.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-Amino-5-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)imino]methyl}-1-methyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one |
|---|---|
| Formula | C22 H22 N6 O2 |
| Calculated formula | C22 H22 N6 O2 |
| Title of publication | Structure of (<i>E</i>)-4-amino-5-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-di-hydro-1<i>H</i>-pyrazol-4-yl)imino]-meth-yl}-1-methyl-2-phenyl-2,3-di-hydro-1<i>H</i>-pyrazol-3-one: aerial oxidation of 4-amino-anti-pyrine in di-methyl-formamide. |
| Authors of publication | Kumaravel, R.; Stoeckli-Evans, Helen; Subashini, A.; Shankar, M. G.; Kučeráková, Monika; Dušek, Michal; Crochet, Aurélien; Ramamurthi, K. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | Pt 5 |
| Pages of publication | 438 - 443 |
| a | 20.2393 ± 0.0011 Å |
| b | 10.6519 ± 0.0008 Å |
| c | 19.4225 ± 0.0011 Å |
| α | 90° |
| β | 106.614 ± 0.005° |
| γ | 90° |
| Cell volume | 4012.4 ± 0.4 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0928 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299941 (current) | 2025-06-03 | cif/ Updating files of 2023485 Original log message: Adding full bibliography for 2023485.cif. |
2023485.cif |
| 299464 | 2025-04-30 | cif/ Adding structures of 2023485 via cif-deposit CGI script. |
2023485.cif |
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