Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243334
Preview
| Coordinates | 2243334.cif |
|---|---|
| Structure factors | 2243334.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Chloro-<i>N</i>-[4-(methylsulfanyl)phenyl]acetamide |
|---|---|
| Formula | C9 H10 Cl N O S |
| Calculated formula | C9 H10 Cl N O S |
| SMILES | ClCC(=O)Nc1ccc(SC)cc1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and computational study of 2-chloro-<i>N</i>-[4-(methylsulfanyl)phenyl]acetamide |
| Authors of publication | Mongkholkeaw, Sitthichok; Songsasen, Apisit; Duangthongyou, Tanwawan; Chainok, Kittipong; Suramitr, Songwut; Wattanathana, Worawat; Wannalerse, Boontana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| Pages of publication | 594 - 598 |
| a | 9.6659 ± 0.0007 Å |
| b | 14.0682 ± 0.0011 Å |
| c | 14.4869 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1970 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| 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 | 0.0764 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| 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 |
|---|---|---|---|
| 249910 (current) | 2020-04-01 | cif/ hkl/ Adding structures of 2243334 via cif-deposit CGI script. |
2243334.cif 2243334.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.