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Information card for entry 2241056
Preview
| Coordinates | 2241056.cif |
|---|---|
| Structure factors | 2241056.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-(4-bromophenyl)prop-2-en-1-one |
|---|---|
| Formula | C13 H8 Br Cl O S |
| Calculated formula | C13 H8 Br Cl O S |
| SMILES | C(=O)(/C=C/c1ccc(Br)cc1)c1sc(cc1)Cl |
| Title of publication | The crystal structures of six (2<i>E</i>)-3-aryl-1-(5-halogenothiophen-2-yl)prop-2-en-1-ones |
| Authors of publication | Naik, Vasant S.; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Smolenski, Victoria A.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 1093 - 1099 |
| a | 6.0152 ± 0.0008 Å |
| b | 8.5691 ± 0.0012 Å |
| c | 13.1824 ± 0.0009 Å |
| α | 75.25 ± 0.01° |
| β | 81.446 ± 0.008° |
| γ | 70.281 ± 0.012° |
| Cell volume | 617.08 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0604 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
2241056.cif 2241056.hkl |
| 181911 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241056.cif 2241056.hkl |
| 153702 | 2015-08-27 | cif/ hkl/ Adding structures of 2241052, 2241053, 2241054, 2241055, 2241056, 2241057 via cif-deposit CGI script. |
2241056.cif 2241056.hkl |
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Users of the data should acknowledge the original authors of the
structural data.