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Information card for entry 2023080
Preview
| Coordinates | 2023080.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | cis-Jasmone 4-ethylthiosemicarbazone |
|---|---|
| Chemical name | <i>N</i>-Ethyl-2-{3-methyl-2-[(2<i>Z</i>)-pent-2-en-1-yl]cyclopent-2-en-1-ylidene}hydrazinecarbothioamide |
| Formula | C14 H23 N3 S |
| Calculated formula | C14 H23 N3 S |
| Title of publication | Synthesis, crystal structure and Hirshfeld analysis of N-ethyl-2-{3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-ylidene}hydrazinecarbothioamide |
| Authors of publication | Oliveira, Adriano Bof de; Beck, Johannes; Daniels, Jörg |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 5 |
| a | 7.4584 ± 0.0002 Å |
| b | 7.7429 ± 0.0003 Å |
| c | 13.2461 ± 0.0003 Å |
| α | 103.025 ± 0.002° |
| β | 98.735 ± 0.002° |
| γ | 90.769 ± 0.002° |
| Cell volume | 735.73 ± 0.04 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291156 (current) | 2024-04-10 | cif/ Adding structures of 2023080 via cif-deposit CGI script. |
2023080.cif |
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Users of the data should acknowledge the original authors of the
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