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Information card for entry 2243553
Preview
Coordinates | 2243553.cif |
---|---|
Structure factors | 2243553.hkl |
Original paper (by DOI) | HTML |
Common name | 3'-Bromo-4-methylchalcone |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2243553.html
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Users of the data should acknowledge the original authors of the
structural data.