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Information card for entry 2022205
Preview
| Coordinates | 2022205.cif |
|---|---|
| Structure factors | 2022205.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 6-methyl-5-(4-methylbenzoyl)-6-phenyl-6,7-dihydro-5<i>H</i>-[1,2,3]triazolo[5,1-<i>b</i>][1,3,4]thiadiazine-3-carboxylate |
|---|---|
| Formula | C22 H22 N4 O3 S |
| Calculated formula | C22 H22 N4 O3 S |
| SMILES | S1c2n(N[C@@]([C@@H]1C(=O)c1ccc(cc1)C)(C)c1ccccc1)nnc2C(=O)OCC.S1c2n(N[C@]([C@H]1C(=O)c1ccc(cc1)C)(C)c1ccccc1)nnc2C(=O)OCC |
| Title of publication | The different modes of chiral [1,2,3]triazolo[5,1-<i>b</i>][1,3,4]thiadiazines: crystal packing, conformation investigation and cellular activity |
| Authors of publication | Obydennov, Konstantin L'vovich; Kalinina, Tatiana Andreevna; Vysokova, Olga Alexandrovna; Slepukhin, Pavel Alexandrovich; Pozdina, Varvara Alexandrovna; Ulitko, Maria Valer'evna; Glukhareva, Tatiana Vladimirovna |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 8 |
| a | 25.4485 ± 0.0008 Å |
| b | 8.9445 ± 0.0003 Å |
| c | 19.0694 ± 0.0007 Å |
| α | 90° |
| β | 110.315 ± 0.004° |
| γ | 90° |
| Cell volume | 4070.7 ± 0.3 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254538 (current) | 2020-07-24 | cif/ hkl/ Adding structures of 2022200, 2022201, 2022202, 2022203, 2022204, 2022205, 2022206 via cif-deposit CGI script. |
2022205.cif 2022205.hkl |
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structural data.