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Information card for entry 2243233
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| Coordinates | 2243233.cif |
|---|---|
| Structure factors | 2243233.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Ethyl 5-methyl-1,1-dioxo-2-{[5-(pentan-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-2<i>H</i>-1,2,6-thiadiazine-4-carboxylate |
|---|---|
| Formula | C15 H22 N4 O5 S |
| Calculated formula | C15 H22 N4 O5 S |
| SMILES | S1(=O)(=O)N(Cc2nc(on2)C(CC)CC)C=C(C(=N1)C)C(=O)OCC |
| Title of publication | Crystal structure, Hirshfeld analysis and a molecular docking study of a new inhibitor of the Hepatitis B virus (HBV): ethyl 5-methyl-1,1-dioxo-2-{[5-(pentan-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-2<i>H</i>-1,2,6-thiadiazine-4-carboxylate |
| Authors of publication | Ivachtchenko, Alexandre V.; Kovalenko, Sergiy M.; Kravchenko, Dmitry V.; Mitkin, Oleg D.; Ivanov, Vladimir V.; Langer, Thierry |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 12 - 17 |
| a | 12.4962 ± 0.0005 Å |
| b | 9.9237 ± 0.0004 Å |
| c | 29.5925 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3669.7 ± 0.3 Å3 |
| Cell temperature | 293.2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0652 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246417 (current) | 2020-01-01 | cif/ hkl/ Adding structures of 2243233 via cif-deposit CGI script. |
2243233.cif 2243233.hkl |
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