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Information card for entry 4515628
Preview
| Coordinates | 4515628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H20 O5 |
|---|---|
| Calculated formula | C16 H20 O5 |
| SMILES | C1(CC2=CC(=O)[C@H]3CCCC[C@H]1[C@@H]23)(C(=O)OC)C(=O)OC |
| Title of publication | Computationally Guided Design of a Readily Assembled Phosphite–Thioether Ligand for a Broad Range of Pd-Catalyzed Asymmetric Allylic Substitutions |
| Authors of publication | Biosca, Maria; Margalef, Jèssica; Caldentey, Xisco; Besora, Maria; Rodríguez-Escrich, Carles; Saltó, Joan; Cambeiro, Xacobe C.; Maseras, Feliu; Pàmies, Oscar; Diéguez, Montserrat; Pericàs, Miquel A. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 3587 |
| a | 8.793 ± 0.0007 Å |
| b | 10.1042 ± 0.0008 Å |
| c | 16.0484 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1425.8 ± 0.2 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0279 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for significantly intense reflections | 0.0604 |
| Weighted residual factors for all reflections included in the refinement | 0.0639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4515628.cif |
| 225772 | 2019-11-10 | cif/ Adding structures of 4515628 via cif-deposit CGI script. |
4515628.cif |
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Users of the data should acknowledge the original authors of the
structural data.