Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543622
Preview
| Coordinates | 1543622.cif |
|---|---|
| Structure factors | 1543622.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-[(5<i>Z</i>)-5-(4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate |
|---|---|
| Formula | C15 H15 N O5 S |
| Calculated formula | C15 H15 N O5 S |
| SMILES | S1/C(=C\c2ccc(OC)cc2)C(=O)N(C1=O)CC(=O)OCC |
| Title of publication | Ethyl 2-[(5<i>Z</i>)-5-(4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate |
| Authors of publication | Tachallait, Hamza; Karrouchi, Khalid; Bougrin, Khalid; Mague, Joel T.; Ramli, Youssef |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161041 |
| a | 6.1957 ± 0.0002 Å |
| b | 10.646 ± 0.0003 Å |
| c | 12.2909 ± 0.0003 Å |
| α | 68.845 ± 0.001° |
| β | 78.971 ± 0.001° |
| γ | 84.919 ± 0.001° |
| Cell volume | 741.93 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0324 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.0787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543622.cif 1543622.hkl |
| 184295 | 2016-07-08 | cif/ hkl/ Adding structures of 1543622 via cif-deposit CGI script. |
1543622.cif 1543622.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.