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Information card for entry 2022200
Preview
| Coordinates | 2022200.cif |
|---|---|
| Structure factors | 2022200.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 5'-(4-methylbenzoyl)-5'<i>H</i>,7'<i>H</i>-spiro[cyclopentane-1,6'-[1,2,3]triazolo[5,1-<i>b</i>][1,3,4]thiadiazine]-3'-carboxylate |
|---|---|
| Formula | C19 H22 N4 O3 S |
| Calculated formula | C19 H22 N4 O3 S |
| SMILES | S1C(C2(Nn3c1c(nn3)C(=O)OCC)CCCC2)C(=O)c1ccc(C)cc1 |
| 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 | 9.1209 ± 0.0017 Å |
| b | 9.6732 ± 0.0019 Å |
| c | 11.958 ± 0.002 Å |
| α | 104.763 ± 0.017° |
| β | 100.147 ± 0.015° |
| γ | 103.858 ± 0.017° |
| Cell volume | 958.4 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0775 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
2022200.cif 2022200.hkl |
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Users of the data should acknowledge the original authors of the
structural data.