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Information card for entry 1554538
Preview
| Coordinates | 1554538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H21 N2 O P |
|---|---|
| Calculated formula | C27 H21 N2 O P |
| SMILES | P(=Nc1noc(c1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| 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 | 12.429 ± 0.003 Å |
| b | 10.415 ± 0.002 Å |
| c | 37.841 ± 0.008 Å |
| α | 90° |
| β | 90.13 ± 0.03° |
| γ | 90° |
| Cell volume | 4898.4 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0717 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1369 |
| 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. |
1554538.cif |
| 237320 | 2019-11-24 | cif/ Adding structures of 1554537, 1554538 via cif-deposit CGI script. |
1554538.cif |
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Users of the data should acknowledge the original authors of the
structural data.