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Information card for entry 2241321
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| Coordinates | 2241321.cif |
|---|---|
| Structure factors | 2241321.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>)-1-(5-Bromothiophen-2-yl)-3-(2-chlorophenyl)prop-2-en-1-one |
|---|---|
| Formula | C13 H8 Br Cl O S |
| Calculated formula | C13 H8 Br Cl O S |
| SMILES | Brc1sc(cc1)C(=O)/C=C/c1c(Cl)cccc1 |
| Title of publication | Crystal structure of (2<i>E</i>)-1-(5-bromothiophen-2-yl)-3-(2-chlorophenyl)prop-2-en-1-one |
| Authors of publication | Anitha, B. R.; Vinduvahini, M.; Ravi, A. J.; Devarajegowda, H. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o930 |
| a | 3.9247 ± 0.0019 Å |
| b | 11.549 ± 0.006 Å |
| c | 28.111 ± 0.014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1274.2 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c 21 b |
| Hall space group symbol | P -2bc -2c |
| Residual factor for all reflections | 0.098 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1237 |
| Weighted residual factors for all reflections included in the refinement | 0.1365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| 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. |
2241321.cif 2241321.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241321.cif 2241321.hkl |
| 170333 | 2015-11-15 | cif/ hkl/ Adding structures of 2241321 via cif-deposit CGI script. |
2241321.cif 2241321.hkl |
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Users of the data should acknowledge the original authors of the
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