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Information card for entry 7227607
Preview
| Coordinates | 7227607.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | ethyl (E)-4-(pyrrolidin-1-yldiazenyl)benzoate |
|---|---|
| Formula | C13 H17 N3 O2 |
| Calculated formula | C13 H17 N3 O2 |
| SMILES | c1cc(ccc1/N=N/N1CCCC1)C(=O)OCC |
| Title of publication | Oxidation of diazenyl-protected N-heterocycles – a new entry to functionalized lactams |
| Authors of publication | Petrović, Martina; Scarpi, Dina; Nieger, Martin; Jung, Nicole; Occhiato, Ernesto G.; Bräse, Stefan |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 16 |
| Pages of publication | 9461 |
| a | 7.8721 ± 0.0003 Å |
| b | 8.4927 ± 0.0003 Å |
| c | 10.4598 ± 0.0004 Å |
| α | 68.931 ± 0.002° |
| β | 89.853 ± 0.002° |
| γ | 77.388 ± 0.002° |
| Cell volume | 634.58 ± 0.04 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 | 0.0475 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227607.cif |
| 191180 | 2017-02-01 | cif/ Adding structures of 7227607, 7227608, 7227609 via cif-deposit CGI script. |
7227607.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.