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Information card for entry 2242389
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| Coordinates | 2242389.cif |
|---|---|
| Structure factors | 2242389.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2,3-Bis(4-methylphenyl)-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one |
|---|---|
| Formula | C22 H19 N O S |
| Calculated formula | C22 H19 N O S |
| SMILES | C1(c2ccc(cc2)C)N(C(=O)c2c(cccc2)S1)c1ccc(cc1)C |
| Title of publication | Crystal structures of two 2,3-diaryl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-ones |
| Authors of publication | Yennawar, Hemant P.; Buchwalter, Michaela J.; Colburn, Baylee K.; Silverberg, Lee J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 363 - 366 |
| a | 24.821 ± 0.007 Å |
| b | 12.151 ± 0.003 Å |
| c | 26.219 ± 0.007 Å |
| α | 90° |
| β | 112.47 ± 0.004° |
| γ | 90° |
| Cell volume | 7307 ± 3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0927 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1535 |
| Weighted residual factors for all reflections included in the refinement | 0.1735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206529 (current) | 2018-02-21 | cif/ hkl/ Adding structures of 2242388, 2242389 via cif-deposit CGI script. |
2242389.cif 2242389.hkl |
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Users of the data should acknowledge the original authors of the
structural data.