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Information card for entry 1554537
Preview
| Coordinates | 1554537.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H17 Br N4 O |
|---|---|
| Calculated formula | C17 H17 Br N4 O |
| SMILES | Brc1ccc(c2onc(n3nnc4CCCCCCc34)c2)cc1 |
| Title of publication | 3,3-Diazidoenones – new types of highly reactive bis-azides. Preparation and synthetic transformations |
| Authors of publication | Lemport, Pavel S.; Smolyar, Ivan V.; Khrustalev, Victor N.; Roznyatovsky, Vitaly A.; Popov, Alexander V.; Kobelevskaya, Valentina A.; Rozentsveig, Igor B.; Nenajdenko, Valentine G. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 335 |
| a | 5.2572 ± 0.001 Å |
| b | 12.458 ± 0.003 Å |
| c | 13.205 ± 0.003 Å |
| α | 69.94 ± 0.03° |
| β | 83.57 ± 0.03° |
| γ | 89.74 ± 0.03° |
| Cell volume | 806.7 ± 0.3 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 | 0.0871 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1321 |
| Weighted residual factors for all reflections included in the refinement | 0.1567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.9626 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554537.cif |
| 237320 | 2019-11-24 | cif/ Adding structures of 1554537, 1554538 via cif-deposit CGI script. |
1554537.cif |
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Users of the data should acknowledge the original authors of the
structural data.