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Information card for entry 4518476
Preview
| Coordinates | 4518476.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H20 O4 |
|---|---|
| Calculated formula | C16 H20 O4 |
| SMILES | O=C(O)[C@]1(CC[C@@H](CC1)c1ccccc1)CC(=O)OC |
| Title of publication | Photocatalyzed, β-Selective Hydrocarboxylation of α,β-Unsaturated Esters with CO2 under Flow for β-Lactone Synthesis |
| Authors of publication | Kang, Guowei; Romo, Daniel |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Pages of publication | 1309 - 1315 |
| a | 9.8509 ± 0.0003 Å |
| b | 22.6483 ± 0.0007 Å |
| c | 12.9093 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2880.14 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 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. |
4518476.cif |
| 261419 | 2021-02-03 | cif/ Adding structures of 4518476 via cif-deposit CGI script. |
4518476.cif |
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Users of the data should acknowledge the original authors of the
structural data.