Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241806
Preview
| Coordinates | 2241806.cif |
|---|---|
| Structure factors | 2241806.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(4-Chlorophenyl)-<i>N</i>-(pyrazin-2-yl)acetamide |
|---|---|
| Formula | C12 H10 Cl N3 O |
| Calculated formula | C12 H10 Cl N3 O |
| SMILES | C(=O)(Nc1nccnc1)Cc1ccc(Cl)cc1 |
| Title of publication | Crystal structures of two C,N-disubstituted acetamides: 2-(4-chlorophenyl)-<i>N</i>-(2-iodophenyl)acetamide and 2-(4-chlorophenyl)-<i>N</i>-(pyrazin-2-yl)acetamide |
| Authors of publication | Narayana, Badiadka; Yathirajan, Hemmige S.; Rathore, Ravindranath; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 9 |
| Pages of publication | 1270 - 1275 |
| a | 10.7041 ± 0.0004 Å |
| b | 7.5724 ± 0.0003 Å |
| c | 28.6619 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2323.21 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1363 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
2241806.cif 2241806.hkl |
| 185710 | 2016-08-10 | cif/ hkl/ Adding structures of 2241805, 2241806 via cif-deposit CGI script. |
2241806.cif 2241806.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.