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Information card for entry 1514850
Preview
| Coordinates | 1514850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H24 N2 O6 S |
|---|---|
| Calculated formula | C19 H24 N2 O6 S |
| SMILES | S(=O)(=O)(N[C@@H]([C@H](Cc1c(OC)cc(OC)cc1)C)C(=O)OC)c1ncccc1 |
| Title of publication | Palladium-catalyzed N-(2-pyridyl)sulfonyl-directed C(sp3)–H γ-arylation of amino acid derivatives |
| Authors of publication | Rodríguez, Nuria; Romero-Revilla, Jose A.; Fernández-Ibáñez, M. Ángeles; Carretero, Juan C. |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | 175 |
| a | 9.8306 ± 0.0005 Å |
| b | 17.0929 ± 0.0008 Å |
| c | 24.3215 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4086.8 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0753 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1401 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514850.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1514850.cif |
| 110286 | 2014-04-18 | cif/ Adding structures of 1514849, 1514850 via cif-deposit CGI script. |
1514850.cif |
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Users of the data should acknowledge the original authors of the
structural data.