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Information card for entry 2022270
Preview
| Coordinates | 2022270.cif |
|---|---|
| Structure factors | 2022270.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-(2,4-Dichlorophenyl)- 3-[4-(morpholin-4-yl)phenyl]prop-2-en-1-one |
|---|---|
| Formula | C19 H17 Cl2 N O2 |
| Calculated formula | C19 H17 Cl2 N O2 |
| SMILES | c1(c(Cl)cc(Cl)cc1)C(=O)/C=C/c1ccc(cc1)N1CCOCC1 |
| Title of publication | First COVID-19 molecular docking with a chalcone-based compound: synthesis, single-crystal structure and Hirshfeld surface analysis study |
| Authors of publication | Alsafi, Mona A.; Hughes, David L.; Said, Musa A. |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 12 |
| a | 3.96521 ± 0.00009 Å |
| b | 16.7005 ± 0.0004 Å |
| c | 12.4252 ± 0.0002 Å |
| α | 90° |
| β | 91.185 ± 0.002° |
| γ | 90° |
| Cell volume | 822.63 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0239 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.0643 |
| Weighted residual factors for all reflections included in the refinement | 0.0644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258773 (current) | 2020-11-06 | cif/ hkl/ Adding structures of 2022270 via cif-deposit CGI script. |
2022270.cif 2022270.hkl |
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Users of the data should acknowledge the original authors of the
structural data.