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Information card for entry 1559548
Preview
| Coordinates | 1559548.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 Br F N O |
|---|---|
| Calculated formula | C13 H15 Br F N O |
| SMILES | Brc1ccc(C(=O)NC2CCC(F)CC2)cc1 |
| Title of publication | Development of a Scalable Synthesis of trans-4-Fluorocyclohexylamine via Directed Hydrogenation |
| Authors of publication | Leung, Joyce C.; Nguyen, Thach T.; Krawiec, Mariusz; Gao, Donghong A.; Reeves, Jonathan T. |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2020 |
| a | 16.2421 ± 0.0011 Å |
| b | 5.0967 ± 0.0004 Å |
| c | 30.102 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2491.9 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295.15 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0764 |
| Residual factor for significantly intense reflections | 0.0758 |
| Weighted residual factors for significantly intense reflections | 0.1923 |
| Weighted residual factors for all reflections included in the refinement | 0.1928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259240 (current) | 2020-11-25 | cif/ Adding structures of 1559548 via cif-deposit CGI script. |
1559548.cif |
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Users of the data should acknowledge the original authors of the
structural data.