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Information card for entry 2243576
Preview
| Coordinates | 2243576.cif |
|---|---|
| Structure factors | 2243576.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3'-Nitro,4-dimethylaminochalcone |
|---|---|
| Chemical name | 3-[3-(Dimethylamino)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one |
| Formula | C17 H16 N2 O3 |
| Calculated formula | C17 H16 N2 O3 |
| SMILES | C(=O)(/C=C/c1cc(N(C)C)ccc1)c1cc(N(=O)=O)ccc1 |
| Title of publication | Crystal structures of three functionalized chalcones: 4'-dimethylamino-3-nitrochalcone, 3-dimethylamino-3'-nitrochalcone and 3'-nitrochalcone |
| Authors of publication | Hall, Charlie L.; Hamilton, Victoria; Potticary, Jason; Cremeens, Matthew E.; Pridmore, Natalie E.; Sparkes, Hazel A.; D'ambruoso, Gemma D.; Warren, Stephen D.; Matsumoto, Masaomi; Hall, Simon R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 1599 - 1604 |
| a | 7.7552 ± 0.0004 Å |
| b | 15.6998 ± 0.0007 Å |
| c | 12.0525 ± 0.0007 Å |
| α | 90° |
| β | 100.668 ± 0.003° |
| γ | 90° |
| Cell volume | 1442.09 ± 0.13 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200.01 K |
| Number of distinct elements | 4 |
| 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 | 0.0981 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
2243576.cif 2243576.hkl |
| 255922 | 2020-09-05 | cif/ hkl/ Adding structures of 2243574, 2243575, 2243576 via cif-deposit CGI script. |
2243576.cif 2243576.hkl |
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Users of the data should acknowledge the original authors of the
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