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Information card for entry 7227608
Preview
| Coordinates | 7227608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-(3,4-dihydro-1H-isoquinolin-2-ylazo)-benzoic acid ethyl ester |
|---|---|
| Formula | C18 H19 N3 O2 |
| Calculated formula | C18 H19 N3 O2 |
| SMILES | c1cc(ccc1N=NN1Cc2ccccc2CC1)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 | 5.9831 ± 0.0005 Å |
| b | 33.308 ± 0.003 Å |
| c | 7.7858 ± 0.0007 Å |
| α | 90° |
| β | 93.355 ± 0.002° |
| γ | 90° |
| Cell volume | 1548.9 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 | 0.036 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
7227608.cif |
| 191180 | 2017-02-01 | cif/ Adding structures of 7227607, 7227608, 7227609 via cif-deposit CGI script. |
7227608.cif |
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Users of the data should acknowledge the original authors of the
structural data.