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Information card for entry 7157356
Preview
| Coordinates | 7157356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 N2 Se |
|---|---|
| Calculated formula | C21 H16 N2 Se |
| SMILES | c1ccccc1c1c(c(c2ccccc2)n[nH]1)[Se]c1ccccc1 |
| Title of publication | Iron(iii) chloride-promoted cyclization of α,β-alkynic tosylhydrazones with diselenides: synthesis of 4-(arylselanyl)-1H-pyrazoles. |
| Authors of publication | Yao, Hai-Feng; Li, Fang-Hui; Li, Jian; Wang, Shun-Yi; Ji, Shun-Jun |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 10 |
| Pages of publication | 1987 - 1993 |
| a | 10.244 ± 0.002 Å |
| b | 9.6663 ± 0.0019 Å |
| c | 16.765 ± 0.003 Å |
| α | 90° |
| β | 92.91 ± 0.03° |
| γ | 90° |
| Cell volume | 1658 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150.15 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 | 0.0314 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.169 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157356.cif |
| 250360 | 2020-04-05 | cif/ Updating files of 7157356 Original log message: Adding full bibliography for 7157356.cif. |
7157356.cif |
| 248278 | 2020-02-19 | cif/ Adding structures of 7157356 via cif-deposit CGI script. |
7157356.cif |
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Users of the data should acknowledge the original authors of the
structural data.