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Information card for entry 1554914
Preview
| Coordinates | 1554914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H36 F3 N3 O4 |
|---|---|
| Calculated formula | C25 H36 F3 N3 O4 |
| SMILES | C(c1ccc(C2CN(C3(CCN(C(=O)OC(C)(C)C)CC3)CN2)C(=O)OC(C)(C)C)cc1)(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 | 7.9555 ± 0.0007 Å |
| b | 12.7291 ± 0.0011 Å |
| c | 14.1773 ± 0.0012 Å |
| α | 101.894 ± 0.002° |
| β | 105.578 ± 0.002° |
| γ | 101.34 ± 0.002° |
| Cell volume | 1304 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0713 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1451 |
| Weighted residual factors for all reflections included in the refinement | 0.1567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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 |
|---|---|---|---|
| 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. |
1554914.cif |
| 238204 | 2019-11-24 | cif/ Adding structures of 1554914 via cif-deposit CGI script. |
1554914.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.