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Information card for entry 2242585
Preview
| Coordinates | 2242585.cif |
|---|---|
| Structure factors | 2242585.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>)-3-(2,4-Dichlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one |
|---|---|
| Formula | C13 H6 Cl4 O S |
| Calculated formula | C13 H6 Cl4 O S |
| SMILES | c1(c(cc(s1)Cl)C(=O)/C=C/c1c(cc(cc1)Cl)Cl)Cl |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (2<i>E</i>)-3-(2,4-dichlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one |
| Authors of publication | Murthy, T. N. Sanjeeva; Atioğlu, Zeliha; Akkurt, Mehmet; Chidan Kumar, C. S.; Veeraiah, M. K.; Quah, Ching Kheng; Siddaraju, B. P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1201 - 1205 |
| a | 3.9867 ± 0.0003 Å |
| b | 13.4564 ± 0.0011 Å |
| c | 25.573 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1371.91 ± 0.19 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0503 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
2242585.cif 2242585.hkl |
| 209712 | 2018-08-15 | cif/ hkl/ Adding structures of 2242585 via cif-deposit CGI script. |
2242585.cif 2242585.hkl |
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Users of the data should acknowledge the original authors of the
structural data.