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Information card for entry 1549490
Preview
| Coordinates | 1549490.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H24 Cl8 N6 |
|---|---|
| Calculated formula | C56 H24 Cl8 N6 |
| SMILES | Clc1ccc2n(c3c(c(n4c5ccc(Cl)cc5c5cc(Cl)ccc45)c(n4c5ccc(Cl)cc5c5cc(Cl)ccc45)c(n4c5ccc(Cl)cc5c5cc(Cl)ccc45)c3C#N)C#N)c3c(c2c1)cc(Cl)cc3 |
| Title of publication | Fine-tuned organic photoredox catalysts for fragmentation-alkynylation cascades of cyclic oxime ethers. |
| Authors of publication | Le Vaillant, Franck; Garreau, Marion; Nicolai, Stefano; Gryn'ova, Ganna; Corminboeuf, Clemence; Waser, Jerome |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 27 |
| Pages of publication | 5883 - 5889 |
| a | 12.4209 ± 0.0005 Å |
| b | 13.6925 ± 0.0005 Å |
| c | 15.889 ± 0.0006 Å |
| α | 81.806 ± 0.003° |
| β | 74.263 ± 0.003° |
| γ | 87.206 ± 0.003° |
| Cell volume | 2574.3 ± 0.18 Å3 |
| Cell temperature | 140 ± 0.1 K |
| Ambient diffraction temperature | 140 ± 0.1 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 | 0.0517 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549490.cif |
| 228662 | 2019-11-17 | cif/ Updating files of 1549490 Original log message: Adding full bibliography for 1549490.cif. |
1549490.cif |
| 208036 | 2018-05-30 | cif/ Adding structures of 1549490 via cif-deposit CGI script. |
1549490.cif |
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Users of the data should acknowledge the original authors of the
structural data.