Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242116
Preview
| Coordinates | 2242116.cif |
|---|---|
| Structure factors | 2242116.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>tert</i>-Butyl (5-chloropenta-2,4-diyn-1-yl)carbamate |
|---|---|
| Formula | C10 H12 Cl N O2 |
| Calculated formula | C10 H12 Cl N O2 |
| SMILES | C(#CC#CCNC(=O)OC(C)(C)C)Cl |
| Title of publication | Isomorphous crystal structures of chlorodiacetylene and iododiacetylene derivatives: simultaneous hydrogen and halogen bonds on carbonyl |
| Authors of publication | Baillargeon, Pierre; Rahem, Tarik; Caron-Duval, Édouard; Tremblay, Jacob; Fortin, Cloé; Blais, Étienne; Fan, Victor; Fortin, Daniel; Dory, Yves L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1175 - 1179 |
| a | 10.336 ± 0.003 Å |
| b | 9.171 ± 0.003 Å |
| c | 11.87 ± 0.003 Å |
| α | 90° |
| β | 100.656 ± 0.005° |
| γ | 90° |
| Cell volume | 1105.8 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0544 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
2242116.cif 2242116.hkl |
| 198834 | 2017-07-20 | cif/ hkl/ Adding structures of 2242116, 2242117 via cif-deposit CGI script. |
2242116.cif 2242116.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.