Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546648
Preview
| Coordinates | 1546648.cif |
|---|---|
| Structure factors | 1546648.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>,<i>N</i>-Diethyl-2-[5-(4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide |
|---|---|
| Formula | C17 H20 N2 O4 S |
| Calculated formula | C17 H20 N2 O4 S |
| SMILES | S1/C(=C\c2ccc(OC)cc2)C(=O)N(C1=O)CC(=O)N(CC)CC |
| Title of publication | <i>N</i>,<i>N</i>-Diethyl-2-[5-(4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide |
| Authors of publication | Viswanathan, Vijayan; Yasmin, Sabina; Jayaprakash, Venkatesan; Velmurugan, Devadasan |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170716 |
| a | 11.6978 ± 0.0006 Å |
| b | 7.1331 ± 0.0004 Å |
| c | 21.1822 ± 0.0012 Å |
| α | 90° |
| β | 95.311 ± 0.004° |
| γ | 90° |
| Cell volume | 1759.89 ± 0.17 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1993 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1379 |
| Weighted residual factors for all reflections included in the refinement | 0.2116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.844 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1546648.cif 1546648.hkl |
| 199242 | 2017-07-25 | cif/ hkl/ Adding structures of 1546648 via cif-deposit CGI script. |
1546648.cif 1546648.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.