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Information card for entry 2239580
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| Coordinates | 2239580.cif |
|---|---|
| Structure factors | 2239580.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | bromophenyl enone |
|---|---|
| Chemical name | 3-(4-Bromophenyl)cyclopent-2-en-1-one |
| Formula | C11 H9 Br O |
| Calculated formula | C11 H9 Br O |
| SMILES | O=C1CCC(=C1)c1ccc(cc1)Br |
| Title of publication | 3-(4-Bromophenyl)cyclopent-2-en-1-one |
| Authors of publication | Shurdha, Endrit; Dees, Kelsey; Miller, Hannah A.; Iacono, Scott T.; Balaich, Gary J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o692 - o693 |
| a | 10.0219 ± 0.0012 Å |
| b | 9.7818 ± 0.0011 Å |
| c | 9.9945 ± 0.0012 Å |
| α | 90° |
| β | 107.438 ± 0.0014° |
| γ | 90° |
| Cell volume | 934.76 ± 0.19 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 | 0.0346 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.0573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239580.cif 2239580.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239580.cif 2239580.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239580.cif 2239580.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239580.cif 2239580.hkl |
| 114120 | 2014-05-22 | cif/ hkl/ Adding structures of 2239580 via cif-deposit CGI script. |
2239580.cif 2239580.hkl |
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Users of the data should acknowledge the original authors of the
structural data.