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Information card for entry 2243669
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| Coordinates | 2243669.cif |
|---|---|
| Structure factors | 2243669.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diethyl (<i>RS</i>)-2-[(4-bromophenyl)(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)methyl]propanedioate |
|---|---|
| Formula | C24 H25 Br N2 O5 |
| Calculated formula | C24 H25 Br N2 O5 |
| SMILES | C(=O)(C(C(=O)OCC)C(c1ccc(Br)cc1)C1C(=O)N(NC=1C)c1ccccc1)OCC |
| Title of publication | Order <i>versus</i> disorder in two isomorphous pyrazolone-substituted diethyl propanedioates prepared using a three-component one-pot reaction under solvent-free conditions |
| Authors of publication | Shreekanth, Tharangini K.; Yathirajan, Hemmige S.; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 1605 - 1610 |
| a | 13.5644 ± 0.0005 Å |
| b | 20.3405 ± 0.0007 Å |
| c | 17.4818 ± 0.0008 Å |
| α | 90° |
| β | 94.858 ± 0.004° |
| γ | 90° |
| Cell volume | 4806 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1229 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.1363 |
| Weighted residual factors for all reflections included in the refinement | 0.1643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
2243669.cif 2243669.hkl |
| 259019 | 2020-11-07 | cif/ hkl/ Adding structures of 2243669, 2243670 via cif-deposit CGI script. |
2243669.cif 2243669.hkl |
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Users of the data should acknowledge the original authors of the
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