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Information card for entry 2241758
Preview
| Coordinates | 2241758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(4-Methoxyphenyl)-2-phenyl-4<i>H</i>-1,3-benzothiazin-4-one |
|---|---|
| Formula | C21 H17 N O2 S |
| Calculated formula | C21 H17 N O2 S |
| SMILES | C1(c2ccccc2)N(C(=O)c2c(cccc2)S1)c1ccc(cc1)OC |
| Title of publication | Crystal structures of three substituted 3-aryl-2-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-ones |
| Authors of publication | Yennawar, Hemant P.; Coyle, David J.; Noble, Duncan J.; Yang, Ziwei; Silverberg, Lee J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 8 |
| Pages of publication | 1108 - 1112 |
| a | 17.82 ± 0.004 Å |
| b | 11.016 ± 0.003 Å |
| c | 17.89 ± 0.004 Å |
| α | 90° |
| β | 98.385 ± 0.005° |
| γ | 90° |
| Cell volume | 3474.4 ± 1.5 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2241758.cif |
| 184415 | 2016-07-13 | cif/ Adding structures of 2241756, 2241757, 2241758 via cif-deposit CGI script. |
2241758.cif |
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Users of the data should acknowledge the original authors of the
structural data.