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Information card for entry 2311460
Preview
| Coordinates | 2311460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-2-[(<i>Z</i>)-3-Methyl-2-({(<i>E</i>)-1-[(<i>R</i>*)-4-methylcyclohex-3-en-1-yl]ethylidene}hydrazinylidene)-4-oxothiazolidin-5-ylidene]acetate |
|---|---|
| Formula | C16 H21 N3 O3 S |
| Calculated formula | C16 H21 N3 O3 S |
| SMILES | S1C(=C\C(=O)OC)/C(=O)N(/C1=N/N=C(/C1CC=C(CC1)C)C)C |
| Title of publication | Crystal structure of methyl (<i>Z</i>)-2-[(<i>Z</i>)-3-methyl-2-({(<i>E</i>)-1-[(<i>R</i>*)-4-methyl-cyclo-hex-3-en-1-yl]ethyl-idene}hydrazinyl-idene)-4-oxo-thia-zolidin-5-yl-idene]acetate. |
| Authors of publication | Fawzi, Mourad; Auhmani, Aziz; Ait Itto, Moulay Youssef; Riahi, Abdelkhalek; Chevreux, Sylviane; Ketatni, El Mostafa |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 11 |
| Pages of publication | 1626 - 1629 |
| a | 9.0982 ± 0.0002 Å |
| b | 9.9556 ± 0.0003 Å |
| c | 10.5071 ± 0.0003 Å |
| α | 66.772 ± 0.001° |
| β | 74.572 ± 0.001° |
| γ | 77.706 ± 0.001° |
| Cell volume | 836.76 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311460.cif |
| 245902 | 2019-12-25 | cif/ Adding structures of 2311460 via cif-deposit CGI script. |
2311460.cif |
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