Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7159881
Preview
| Coordinates | 7159881.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H13 N O2 S |
|---|---|
| Calculated formula | C17 H13 N O2 S |
| SMILES | s1cc(nc1C(=O)OCc1ccccc1)c1ccccc1 |
| Title of publication | An efficient synthesis of mono-, di-, and tri-substituted 1,3-thiazoles employing functionalized thioamides as thiocarbonyl precursors. |
| Authors of publication | Sheela, Kalleshappa; Santhosh, Chikkappaiahnayaka; Singh, Krishna Ravi; Sharath, Kalleshappa; Sadashiva, Maralinganadoddi P. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2024 |
| Journal volume | 22 |
| Journal issue | 17 |
| Pages of publication | 3490 - 3501 |
| a | 14.0054 ± 0.0011 Å |
| b | 13.9608 ± 0.0011 Å |
| c | 7.3675 ± 0.0006 Å |
| α | 90° |
| β | 97.698 ± 0.002° |
| γ | 90° |
| Cell volume | 1427.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.1363 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291681 (current) | 2024-05-05 | cif/ Updating files of 7159881 Original log message: Adding full bibliography for 7159881.cif. |
7159881.cif |
| 291077 | 2024-04-05 | cif/ Adding structures of 7159881 via cif-deposit CGI script. |
7159881.cif |
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.