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Information card for entry 2243552
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| Coordinates | 2243552.cif |
|---|---|
| Structure factors | 2243552.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3'-Cyano-4-methylchalcone |
|---|---|
| Chemical name | 2-[3-(4-Methylphenyl)prop-2-enoyl]benzonitrile |
| Formula | C17 H13 N O |
| Calculated formula | C17 H13 N O |
| SMILES | O=C(/C=C/c1ccc(cc1)C)c1cc(ccc1)C#N |
| Title of publication | Crystal structure and Hirshfeld analysis of 3'-bromo-4-methylchalcone and 3'-cyano-4-methylchalcone |
| Authors of publication | Battaglia, Zachary O.; Kersten, Jordan T.; Nicol, Elise M.; Whitworth, Paloma; Wheeler, Kraig A.; Hall, Charlie L.; Potticary, Jason; Hamilton, Victoria; Hall, Simon R.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Stephen D.; Cremeens, Matthew E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 9 |
| Pages of publication | 1496 - 1502 |
| a | 7.2986 ± 0.0001 Å |
| b | 5.8504 ± 0.0001 Å |
| c | 29.7783 ± 0.0005 Å |
| α | 90° |
| β | 94.525 ± 0.001° |
| γ | 90° |
| Cell volume | 1267.56 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0371 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0842 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2243552.cif 2243552.hkl |
| 255656 | 2020-08-26 | cif/ hkl/ Adding structures of 2243552, 2243553 via cif-deposit CGI script. |
2243552.cif 2243552.hkl |
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Users of the data should acknowledge the original authors of the
structural data.