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Information card for entry 2312694
Preview
| Coordinates | 2312694.cif |
|---|---|
| Structure factors | 2312694.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-methylbenzamide |
|---|---|
| Formula | C19 H19 N3 O2 |
| Calculated formula | C19 H19 N3 O2 |
| Title of publication | High-throughput crystallization and crystal structure of N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-methylbenzamide: a benzamide bearing the 4-aminoantipyrine moiety. |
| Authors of publication | Al Mamari, Hamad H.; Al Sulaimi, Shamsaa; Mardiana, Lina; Waddell, Paul G.; Hall, Michael J. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 12 |
| a | 14.043 ± 0.0007 Å |
| b | 6.013 ± 0.0003 Å |
| c | 20.3113 ± 0.0009 Å |
| α | 90° |
| β | 104.295 ± 0.005° |
| γ | 90° |
| Cell volume | 1661.99 ± 0.14 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1437 |
| Weighted residual factors for all reflections included in the refinement | 0.1555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296044 (current) | 2024-11-21 | cif/ hkl/ Adding structures of 2312694 via cif-deposit CGI script. |
2312694.cif 2312694.hkl |
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Users of the data should acknowledge the original authors of the
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