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Information card for entry 2312054
Preview
| Coordinates | 2312054.cif |
|---|---|
| Structure factors | 2312054.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazine-1,1,4-trione |
|---|---|
| Formula | C20 H15 N O3 S |
| Calculated formula | C20 H15 N O3 S |
| Title of publication | Crystal structures of the sulfones of 2,3-diphenyl-2,3-di-hydro-4<i>H</i>-1,3-benzo-thia-zin-4-one and 2,3-diphenyl-2,3-di-hydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thia-zin-4-one. |
| Authors of publication | Yennawar, Hemant P.; Mal, Tapas K.; Pacheco, Carlos N.; Lagalante, Anthony F.; Olsen, Mark A.; Russell, Michael W.; Muench, Grace C.; Moyer, Quentin J.; Silverberg, Lee J. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 3 |
| Pages of publication | 221 - 225 |
| a | 6.853 ± 0.0006 Å |
| b | 25.7472 ± 0.0015 Å |
| c | 19.024 ± 0.0012 Å |
| α | 90° |
| β | 97.394 ± 0.007° |
| γ | 90° |
| Cell volume | 3328.8 ± 0.4 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1275 |
| Residual factor for significantly intense reflections | 0.0916 |
| Weighted residual factors for significantly intense reflections | 0.2487 |
| Weighted residual factors for all reflections included in the refinement | 0.2997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| 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 |
|---|---|---|---|
| 282418 (current) | 2023-04-05 | cif/ hkl/ Adding structures of 2312053, 2312054 via cif-deposit CGI script. |
2312054.cif 2312054.hkl |
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Users of the data should acknowledge the original authors of the
structural data.