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Information card for entry 2022721
Preview
| Coordinates | 2022721.cif |
|---|---|
| Structure factors | 2022721.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3'-(Phenylmethylene)bis(1-ethyl-3,4-dihydro-1<i>H</i>-2,1-benzothiazine-2,2,4-trione) |
|---|---|
| Formula | C27 H26 N2 O6 S2 |
| Calculated formula | C27 H26 N2 O6 S2 |
| Title of publication | 3,3'-(Phenyl-methyl-ene)bis-(1-ethyl-3,4-di-hydro-1<i>H</i>-2,1-benzo-thia-zine-2,2,4-trione): single-crystal X-ray diffraction study, quantum-chemical calculations and Hirshfeld surface analysis. |
| Authors of publication | Shyshkina, Mariia O.; Lega, Dmitry A.; Shemchuk, Liudmyla M.; Starchikova, Irina L.; Shemchuk, Leonid A. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 349 - 355 |
| a | 11.7125 ± 0.0004 Å |
| b | 18.404 ± 0.0006 Å |
| c | 12.8601 ± 0.0005 Å |
| α | 90° |
| β | 108.613 ± 0.003° |
| γ | 90° |
| Cell volume | 2627.09 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1453 |
| Weighted residual factors for all reflections included in the refinement | 0.1632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283582 (current) | 2023-05-06 | cif/ Updating files of 2022721 Original log message: Adding full bibliography for 2022721.cif. |
2022721.cif 2022721.hkl |
| 282403 | 2023-04-05 | cif/ hkl/ Adding structures of 2022721 via cif-deposit CGI script. |
2022721.cif 2022721.hkl |
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Users of the data should acknowledge the original authors of the
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