Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242328
Preview
| Coordinates | 2242328.cif |
|---|---|
| Structure factors | 2242328.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-[(2-Acetamidophenyl)imino]butan-2-one |
|---|---|
| Formula | C12 H14 N2 O2 |
| Calculated formula | C12 H14 N2 O2 |
| SMILES | N(=C(C(=O)C)\C)\c1ccccc1NC(=O)C |
| Title of publication | Crystal structure of 3-[(2-acetamidophenyl)imino]butan-2-one |
| Authors of publication | Zhai, Feng; Solomon, Joseph B.; Filatov, Alexander S.; Jordan, Richard F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| Pages of publication | 193 - 195 |
| a | 13.987 ± 0.003 Å |
| b | 7.795 ± 0.0014 Å |
| c | 10.3135 ± 0.0018 Å |
| α | 90° |
| β | 105.556 ± 0.004° |
| γ | 90° |
| Cell volume | 1083.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0456 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
2242328.cif 2242328.hkl |
| 205429 | 2018-01-20 | cif/ hkl/ Adding structures of 2242328 via cif-deposit CGI script. |
2242328.cif 2242328.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.