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Information card for entry 2020021
Preview
| Coordinates | 2020021.cif |
|---|---|
| Structure factors | 2020021.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>'-[(<i>E</i>)-Benzylidene]-<i>N</i>-methyl-2-oxo-1,3-oxazolidine-4-carbohydrazide |
|---|---|
| Formula | C12 H13 N3 O3 |
| Calculated formula | C12 H13 N3 O3 |
| SMILES | c1ccccc1/C=N/N(C)C(=O)C1COC(=O)N1 |
| 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 | 7.8881 ± 0.0009 Å |
| b | 14.0296 ± 0.0017 Å |
| c | 20.81 ± 0.003 Å |
| α | 90° |
| β | 91.749 ± 0.007° |
| γ | 90° |
| Cell volume | 2301.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1662 |
| Residual factor for significantly intense reflections | 0.0702 |
| Weighted residual factors for significantly intense reflections | 0.1492 |
| Weighted residual factors for all reflections included in the refinement | 0.1862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181870 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020021.cif 2020021.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2020021.cif 2020021.hkl |
| 140984 | 2015-07-08 | cif/ hkl/ Adding structures of 2020021, 2020022, 2020023, 2020024 via cif-deposit CGI script. |
2020021.cif 2020021.hkl |
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Users of the data should acknowledge the original authors of the
structural data.