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Information card for entry 2243857
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| Coordinates | 2243857.cif |
|---|---|
| Structure factors | 2243857.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-({5-acetyl-3-cyano-6-methyl-4-[(<i>E</i>)-2-phenylethenyl]pyridin-2-yl}sulfanyl)acetate |
|---|---|
| Formula | C21 H20 N2 O3 S |
| Calculated formula | C21 H20 N2 O3 S |
| SMILES | S(c1nc(c(c(c1C#N)/C=C/c1ccccc1)C(=O)C)C)CC(=O)OCC |
| Title of publication | Crystal structure and Hirshfeld surface analysis of ethyl 2-({5-acetyl-3-cyano-6-methyl-4-[(<i>E</i>)-2-phenylethenyl]pyridin-2-yl}sulfanyl)acetate |
| Authors of publication | Al-Waleedy, Safiyyah A. H.; Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Abbady, Mohamed S.; Bakhite, Etify A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 7 |
| Pages of publication | 730 - 733 |
| a | 10.7365 ± 0.0004 Å |
| b | 9.759 ± 0.0003 Å |
| c | 18.56 ± 0.0007 Å |
| α | 90° |
| β | 90.066 ± 0.001° |
| γ | 90° |
| Cell volume | 1944.67 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266717 (current) | 2021-06-26 | cif/ hkl/ Adding structures of 2243857 via cif-deposit CGI script. |
2243857.cif 2243857.hkl |
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Users of the data should acknowledge the original authors of the
structural data.