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Information card for entry 2021619
Preview
| Coordinates | 2021619.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-{(<i>Z</i>)-2-{(<i>Z</i>)-[(1a<i>R</i>,5a<i>R</i>,9a<i>S</i>)-1,1-dichloro-1a,5,5,7-tetramethyl-1a,2,3,4,5,5a,8,9-octahydro-1<i>H</i>-benzo[<i>a</i>]cyclopropa[<i>b</i>][7]annulen-8-ylidene]hydrazono}-4-oxothiazolidin-3-yl)acetate |
|---|---|
| Formula | C23 H31 Cl2 N3 O3 S |
| Calculated formula | C23 H31 Cl2 N3 O3 S |
| SMILES | ClC1(Cl)[C@@]2(CCCC([C@H]3C=C(/C(=N/N=C4\SCC(=O)N4CC(=O)OCC)C[C@@]123)C)(C)C)C |
| Title of publication | Hemisynthesis, crystal structure and inhibitory effect of sesquiterpenic thiosemicarbazones and thiazolidin-4-ones on the corrosion behaviour of stainless steel in 1<i>M</i> H~2~SO~4~ solution |
| Authors of publication | Bimoussa, Abdoullah; Koumya, Yassine; Abouelfida, Abdesselam; Ait Itto, Moulay Youssef; Benyaich, Abdelaziz; Mentre, Olivier; Ketatni, El Mostafa; Auhmani, Aziz; Auhmani, Abdelwahed |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 10.2769 ± 0.0007 Å |
| b | 12.2445 ± 0.0007 Å |
| c | 20.0804 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2526.8 ± 0.3 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0633 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| 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. |
2021619.cif |
| 215171 | 2019-05-15 | cif/ hkl/ Adding structures of 2021619 via cif-deposit CGI script. |
2021619.cif |
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