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Information card for entry 4516233
Preview
| Coordinates | 4516233.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H11 Br O2 |
|---|---|
| Calculated formula | C11 H11 Br O2 |
| SMILES | Brc1ccc([C@@H]2CC(=O)O[C@H]2C)cc1 |
| 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 | 6.1359 ± 0.0001 Å |
| b | 7.2261 ± 0.0001 Å |
| c | 23.2488 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1030.82 ± 0.03 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| 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 | 0.021 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for all reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.0569 |
| Weighted residual factors for all reflections included in the refinement | 0.0569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.2133 |
| 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. |
4516233.cif |
| 231053 | 2019-11-20 | cif/ Adding structures of 4516233 via cif-deposit CGI script. |
4516233.cif |
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Users of the data should acknowledge the original authors of the
structural data.