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Information card for entry 4516231
Preview
| Coordinates | 4516231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 O2 |
|---|---|
| Calculated formula | C12 H14 O2 |
| SMILES | O1C(=O)C[C@H]([C@@H]1C)c1ccc(cc1)C |
| Title of publication | Stereoconvergent Conjugate Addition of Arylboronic Acids to α-Angelica Lactone Derivatives: Synthesis of Stereochemically Complex γ-Butyrolactones |
| Authors of publication | Griswold, Jessica A.; Johnson, Jeffrey S. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 11614 |
| a | 6.1055 ± 0.0002 Å |
| b | 7.4185 ± 0.0003 Å |
| c | 22.4266 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1015.78 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0338 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for all reflections | 0.0865 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0865 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0352 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4516231.cif |
| 231051 | 2019-11-20 | cif/ Adding structures of 4516231 via cif-deposit CGI script. |
4516231.cif |
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Users of the data should acknowledge the original authors of the
structural data.