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Information card for entry 1554915
Preview
| Coordinates | 1554915.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H27 F3 N2 O3 |
|---|---|
| Calculated formula | C20 H27 F3 N2 O3 |
| SMILES | C(c1ccc(cc1)C1COCC2(CCN(CC2)C(=O)OC(C)(C)C)N1)(F)(F)F |
| 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 | 9.676 ± 0.002 Å |
| b | 6.0187 ± 0.0014 Å |
| c | 35.338 ± 0.008 Å |
| α | 90° |
| β | 90.313 ± 0.003° |
| γ | 90° |
| Cell volume | 2057.9 ± 0.8 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.102 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1201 |
| Weighted residual factors for all reflections included in the refinement | 0.1345 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238205 (current) | 2019-11-24 | cif/ Adding structures of 1554915 via cif-deposit CGI script. |
1554915.cif |
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Users of the data should acknowledge the original authors of the
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