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Information card for entry 2242807
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| Coordinates | 2242807.cif |
|---|---|
| Structure factors | 2242807.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-(2-chlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one |
|---|---|
| Formula | C13 H7 Cl3 O S |
| Calculated formula | C13 H7 Cl3 O S |
| SMILES | s1c(Cl)c(cc1Cl)C(=O)/C=C/c1c(Cl)cccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-(2-chlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one |
| Authors of publication | Murthy, T. N. Sanjeeva; Atioğlu, Zeliha; Akkurt, Mehmet; Veeraiah, M. K.; Quah, Ching Kheng; Chidan Kumar, C. S.; Siddaraju, B. P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 124 - 128 |
| a | 3.9017 ± 0.0006 Å |
| b | 22.038 ± 0.003 Å |
| c | 15.127 ± 0.002 Å |
| α | 90° |
| β | 96.998 ± 0.003° |
| γ | 90° |
| Cell volume | 1291 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.057 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213105 (current) | 2019-01-16 | cif/ hkl/ Adding structures of 2242807 via cif-deposit CGI script. |
2242807.cif 2242807.hkl |
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Users of the data should acknowledge the original authors of the
structural data.