Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242138
Preview
| Coordinates | 2242138.cif |
|---|---|
| Structure factors | 2242138.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2-Cyano-3,3-bis(ethylthio)-<i>N</i>-<i>o</i>-tolylacrylamide |
|---|---|
| Chemical name | 2-Cyano-3,3-bis(ethylsulfanyl)-<i>N</i>-(2-methylphenyl)prop-2-enamide |
| Formula | C15 H18 N2 O S2 |
| Calculated formula | C15 H18 N2 O S2 |
| Title of publication | Crystal structure of 2-cyano-3,3-bis(ethylsulfanyl)-<i>N</i>-<i>o</i>-tolylacrylamide |
| Authors of publication | Azzam, Rasha A.; Elgemeie, Galal H.; Ramadan, Rokia; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 752 - 754 |
| a | 9.4104 ± 0.0004 Å |
| b | 12.835 ± 0.0004 Å |
| c | 13.0774 ± 0.0005 Å |
| α | 90° |
| β | 104.198 ± 0.004° |
| γ | 90° |
| Cell volume | 1531.27 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0444 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2242138.cif 2242138.hkl |
| 199115 | 2017-07-25 | cif/ hkl/ Adding structures of 2242138 via cif-deposit CGI script. |
2242138.cif 2242138.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.