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Information card for entry 1562128
Preview
| Coordinates | 1562128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 Br O2 |
|---|---|
| Calculated formula | C12 H11 Br O2 |
| SMILES | Br[C@@H]1Cc2ccccc2[C@]21OC(=O)CC2.Br[C@H]1Cc2ccccc2[C@@]21OC(=O)CC2 |
| Title of publication | A Dynamic Picture of the Halolactonization Reaction through a Combination of ab-initio Metadynamics and Experimental Investigations . |
| Authors of publication | Van Lommel, Ruben; Bock, Jonathan; Daniliuc, Constantin; Hennecke, Ulrich; De Proft, Frank |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 8.3537 ± 0.0002 Å |
| b | 8.5198 ± 0.0002 Å |
| c | 8.8355 ± 0.0003 Å |
| α | 69.125 ± 0.001° |
| β | 76.764 ± 0.001° |
| γ | 65.212 ± 0.001° |
| Cell volume | 531.08 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0165 |
| Residual factor for significantly intense reflections | 0.0156 |
| Weighted residual factors for significantly intense reflections | 0.0373 |
| Weighted residual factors for all reflections included in the refinement | 0.0376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1562128.cif |
| 264565 | 2021-04-27 | cif/ Adding structures of 1562125, 1562126, 1562127, 1562128, 1562129, 1562130 via cif-deposit CGI script. |
1562128.cif |
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Users of the data should acknowledge the original authors of the
structural data.