Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242347
Preview
| Coordinates | 2242347.cif |
|---|---|
| Structure factors | 2242347.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-cyano-2-(1,3-dithian-2-ylidene)acetate |
|---|---|
| Formula | C9 H11 N O2 S2 |
| Calculated formula | C9 H11 N O2 S2 |
| SMILES | S1C(=C(C(=O)OCC)C#N)SCCC1 |
| Title of publication | Crystal structure of ethyl 2-cyano-2-(1,3-dithian-2-ylidene)acetate |
| Authors of publication | Boukhedena, Wafia; Fiala, Abdelali; Brahim Ladouani, Hayet; Lemallem, Salah Eddine; Hamdouni, Noudjoud; Boudjada, Ali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 65 - 68 |
| a | 15.826 ± 0.003 Å |
| b | 8.0772 ± 0.0006 Å |
| c | 18.431 ± 0.002 Å |
| α | 90° |
| β | 111.83 ± 0.016° |
| γ | 90° |
| Cell volume | 2187.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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. |
2242347.cif 2242347.hkl |
| 205727 | 2018-01-26 | cif/ hkl/ Adding structures of 2242347 via cif-deposit CGI script. |
2242347.cif 2242347.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.