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Information card for entry 1554917
Preview
| Coordinates | 1554917.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H16 F3 N O |
|---|---|
| Calculated formula | C18 H16 F3 N O |
| SMILES | FC(F)(F)c1ccc([C@@H]2N[C@@H]3c4ccccc4C[C@@H]3OC2)cc1 |
| Title of publication | Bespoke SnAP reagents for the synthesis of C-substituted spirocyclic and bicyclic saturated N-heterocycles. |
| Authors of publication | Geoghegan, Kimberly; Bode, Jeffrey W. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 8 |
| Pages of publication | 1934 - 1937 |
| a | 5.8836 ± 0.0004 Å |
| b | 19.2027 ± 0.0012 Å |
| c | 26.5181 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2996 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| 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 | 0.0467 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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 |
|---|---|---|---|
| 238207 (current) | 2019-11-24 | cif/ Adding structures of 1554917 via cif-deposit CGI script. |
1554917.cif |
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