Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019220
Preview
| Coordinates | 2019220.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile |
|---|---|
| Formula | C14 H14 N4 O2 S |
| Calculated formula | C14 H14 N4 O2 S |
| SMILES | N#CCC(=O)N1CCC(CC1)c1onc(n1)c1cccs1 |
| Title of publication | Structural and docking studies of potent ethionamide boosters |
| Authors of publication | Tatum, Natalie J.; Villemagne, Baptiste; Willand, Nicolas; Deprez, Benoit; Liebeschuetz, John W.; Baulard, Alain R.; Pohl, Ehmke |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1243 - 1250 |
| a | 6.834 ± 0.002 Å |
| b | 16.923 ± 0.003 Å |
| c | 12.531 ± 0.002 Å |
| α | 90° |
| β | 104.882 ± 0.005° |
| γ | 90° |
| Cell volume | 1400.6 ± 0.5 Å3 |
| Cell temperature | 99.8 K |
| Ambient diffraction temperature | 99.8 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 | 0.0326 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.175 |
| Diffraction radiation wavelength | 1.54188 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019220.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019220.cif |
| 91124 | 2013-12-09 | cif/ Adding structures of 2019220, 2019221, 2019222 via cif-deposit CGI script. |
2019220.cif |
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.