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Information card for entry 1552166
Preview
| Coordinates | 1552166.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 Br2 Cl N2 O3 |
|---|---|
| Calculated formula | C16 H13 Br2 Cl N2 O3 |
| SMILES | Brc1c(C[C@H](NC(=O)c2ncccc2)C(=O)OC)c(Br)cc(Cl)c1 |
| Title of publication | Pd-Catalyzed Site-Selective C(sp2)–H Radical Acylation of Phenylalanine Containing Peptides with Aldehydes |
| Authors of publication | Correa, Arkaitz; San Segundo, Marcos |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 8.22428 ± 0.00016 Å |
| b | 13.92307 ± 0.00019 Å |
| c | 8.40898 ± 0.00016 Å |
| α | 90° |
| β | 115.927 ± 0.002° |
| γ | 90° |
| Cell volume | 865.98 ± 0.03 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0301 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0727 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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 |
|---|---|---|---|
| 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. |
1552166.cif |
| 217457 | 2019-08-08 | cif/ Adding structures of 1552165, 1552166 via cif-deposit CGI script. |
1552166.cif |
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Users of the data should acknowledge the original authors of the
structural data.