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Information card for entry 2243553
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| Coordinates | 2243553.cif |
|---|---|
| Structure factors | 2243553.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3'-Bromo-4-methylchalcone |
|---|---|
| Chemical name | 1-(2-Bromophenyl)-3-(4-methylphenyl)prop-2-en-1-one |
| Formula | C16 H13 Br O |
| Calculated formula | C16 H13 Br O |
| SMILES | Brc1cc(C(=O)/C=C/c2ccc(cc2)C)ccc1 |
| 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 | 5.9282 ± 0.0006 Å |
| b | 7.3614 ± 0.0008 Å |
| c | 14.6747 ± 0.0016 Å |
| α | 88.532 ± 0.003° |
| β | 82.199 ± 0.003° |
| γ | 87.457 ± 0.003° |
| Cell volume | 633.73 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0256 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.065 |
| Weighted residual factors for all reflections included in the refinement | 0.0651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| 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. |
2243553.cif 2243553.hkl |
| 255656 | 2020-08-26 | cif/ hkl/ Adding structures of 2243552, 2243553 via cif-deposit CGI script. |
2243553.cif 2243553.hkl |
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Users of the data should acknowledge the original authors of the
structural data.