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Information card for entry 2238872
Preview
| Coordinates | 2238872.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)- 2-phenylacetamide |
|---|---|
| Chemical name | <i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-phenylacetamide |
| Formula | C19 H19 N3 O2 |
| Calculated formula | C19 H19 N3 O2 |
| SMILES | O=C(NC1C(=O)N(N(C=1C)C)c1ccccc1)Cc1ccccc1 |
| Title of publication | <i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-phenylacetamide |
| Authors of publication | Kaur, Manpreet; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Narayana, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1726 - o1727 |
| a | 10.1258 ± 0.0007 Å |
| b | 10.4671 ± 0.0008 Å |
| c | 17.8888 ± 0.0012 Å |
| α | 100.833 ± 0.006° |
| β | 92.527 ± 0.005° |
| γ | 116.812 ± 0.007° |
| Cell volume | 1643.9 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238872.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238872.cif |
| 92192 | 2014-01-12 | cif/ Adding structures of 2238872 via cif-deposit CGI script. |
2238872.cif |
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Users of the data should acknowledge the original authors of the
structural data.