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Information card for entry 1550959
Preview
| Coordinates | 1550959.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 Br F3 N O2 |
|---|---|
| Calculated formula | C18 H15 Br F3 N O2 |
| SMILES | Brc1ccc([C@]2(OC(=O)[C@H]2c2ccc(N(C)C)cc2)C(F)(F)F)cc1 |
| Title of publication | Catalytic enantioselective synthesis of perfluoroalkyl-substituted β-lactones via a concerted asynchronous [2+2] cycloaddition: A synthetic and computational study |
| Authors of publication | Barrios Antunez, Diego; Greenhalgh, Mark; Brueckner, Alexander C.; Walden, Daniel M.; Elías-Rodríguez, Pilar; Roberts, Patrick; Young, Benjamin; West, Thomas; Slawin, Alexandra; Ha Yeon Cheong, Paul; Smith, Andrew D. |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 9.2685 ± 0.0013 Å |
| b | 17.886 ± 0.003 Å |
| c | 21.589 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3578.9 ± 0.9 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 6 |
| 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 | 0.0614 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0655 |
| Weighted residual factors for all reflections included in the refinement | 0.0704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.83 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1550959.cif |
| 214864 | 2019-05-01 | cif/ Adding structures of 1550958, 1550959, 1550960 via cif-deposit CGI script. |
1550959.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.