Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020024
Preview
| Coordinates | 2020024.cif |
|---|---|
| Structure factors | 2020024.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4<i>S</i>)-<i>N</i>'-[(<i>E</i>)-2,6-Dichlorobenzylidene]-<i>N</i>,3-dimethyl-2-oxo-1,3-oxazolidine-4-carbohydrazide |
|---|---|
| Formula | C13 H13 Cl2 N3 O3 |
| Calculated formula | C13 H13 Cl2 N3 O3 |
| SMILES | c1(cccc(c1/C=N/N(C)C(=O)[C@@H]1COC(=O)N1C)Cl)Cl |
| Title of publication | Weak C—H···O and C—H···π hydrogen bonds and π–π stacking interactions in a series of four <i>N</i>'-[(<i>E</i>)-(aryl)methylidene]-<i>N</i>-methyl-2-oxo-1,3-oxazolidine-4-carbohydrazides |
| Authors of publication | Nogueira, Thais C. M.; Pinheiro, Alessandra C.; Wardell, James L.; de Souza, Marcus V. N.; Abberley, Jordan P.; Harrison, William T. A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| a | 19.7273 ± 0.0013 Å |
| b | 7.6749 ± 0.0003 Å |
| c | 9.3882 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1421.42 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0238 |
| Residual factor for significantly intense reflections | 0.0228 |
| Weighted residual factors for significantly intense reflections | 0.0576 |
| Weighted residual factors for all reflections included in the refinement | 0.058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020024.cif 2020024.hkl |
| 181870 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020024.cif 2020024.hkl |
| 140984 | 2015-07-08 | cif/ hkl/ Adding structures of 2020021, 2020022, 2020023, 2020024 via cif-deposit CGI script. |
2020024.cif 2020024.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.