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Information card for entry 2242114
Preview
| Coordinates | 2242114.cif |
|---|---|
| Structure factors | 2242114.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>rac</i>-2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one 1-oxide |
|---|---|
| Chemical name | <i>rac</i>-2,3-Diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one 1-oxide |
| Formula | C20 H15 N O2 S |
| Calculated formula | C20 H15 N O2 S |
| SMILES | C1(c2ccccc2)N(C(=O)c2c(cccc2)S1=O)c1ccccc1 |
| Title of publication | Crystal structure of 2,3-diphenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one 1-oxide |
| Authors of publication | Yennawar, Hemant P.; Fox, Ryan; Moyer, Quentin J.; Yang, Ziwei; Silverberg, Lee J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1189 - 1191 |
| a | 9.1505 ± 0.0016 Å |
| b | 11.2712 ± 0.0019 Å |
| c | 16.379 ± 0.003 Å |
| α | 90° |
| β | 103.997 ± 0.006° |
| γ | 90° |
| Cell volume | 1639.1 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.097 |
| Residual factor for significantly intense reflections | 0.09 |
| Weighted residual factors for significantly intense reflections | 0.2268 |
| Weighted residual factors for all reflections included in the refinement | 0.2308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.652 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242114.cif 2242114.hkl |
| 198832 | 2017-07-20 | cif/ hkl/ Adding structures of 2242114 via cif-deposit CGI script. |
2242114.cif 2242114.hkl |
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Users of the data should acknowledge the original authors of the
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