Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242303
Preview
| Coordinates | 2242303.cif |
|---|---|
| Structure factors | 2242303.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (1<i>S</i>,2<i>S</i>,5<i>R</i>)-5-(acetylamino)-4-oxo-2,3-diphenyl-1,3-\ thiazinan-1-ium-1-olate |
|---|---|
| Chemical name | (1<i>S</i>,2<i>S</i>,5<i>R</i>)-5-Acetylamino-4-oxo-2,3-diphenyl-1,3-thiazinan-1-ium-1-olate |
| Formula | C18 H18 N2 O3 S |
| Calculated formula | C18 H18 N2 O3 S |
| SMILES | [C@H]1(c2ccccc2)N(C(=O)[C@H](CS1=O)NC(=O)C)c1ccccc1 |
| Title of publication | Crystal structure of (1<i>S</i>,2<i>S</i>,5<i>R</i>)-5-acetylamino-4-oxo-2,3-diphenyl-1,3-thiazinan-1-ium-1-olate |
| Authors of publication | Yennawar, Hemant P.; Noble, Duncan J.; Silverberg, Lee J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 10 |
| Pages of publication | 1417 - 1420 |
| a | 12.872 ± 0.006 Å |
| b | 10.139 ± 0.005 Å |
| c | 13.46 ± 0.006 Å |
| α | 90° |
| β | 103.104 ± 0.009° |
| γ | 90° |
| Cell volume | 1710.9 ± 1.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1204 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
2242303.cif 2242303.hkl |
| 200205 | 2017-09-06 | cif/ hkl/ Adding structures of 2242303 via cif-deposit CGI script. |
2242303.cif 2242303.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.