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Information card for entry 2241769
Preview
| Coordinates | 2241769.cif |
|---|---|
| Structure factors | 2241769.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-(2-methylphenyl)prop-2-en-1-one |
|---|---|
| Formula | C14 H11 Cl O S |
| Calculated formula | C14 H11 Cl O S |
| SMILES | C(=O)(/C=C/c1c(cccc1)C)c1sc(cc1)Cl |
| Title of publication | The crystal structures of two chalcones: (2<i>E</i>)-1-(5-chlorothiophen-2-yl)-3-(2-methylphenyl)prop-2-en-1-one and (2<i>E</i>)-1-(anthracen-9-yl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one |
| Authors of publication | Girisha, Marisiddaiah; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 8 |
| Pages of publication | 1153 - 1158 |
| a | 14.7179 ± 0.0007 Å |
| b | 7.5783 ± 0.0004 Å |
| c | 11.5451 ± 0.0005 Å |
| α | 90° |
| β | 102.999 ± 0.004° |
| γ | 90° |
| Cell volume | 1254.7 ± 0.11 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
2241769.cif 2241769.hkl |
| 184527 | 2016-07-20 | cif/ hkl/ Adding structures of 2241769, 2241770 via cif-deposit CGI script. |
2241769.cif 2241769.hkl |
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Users of the data should acknowledge the original authors of the
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