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Information card for entry 2241216
Preview
| Coordinates | 2241216.cif |
|---|---|
| Structure factors | 2241216.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4<i>R</i>,5<i>S</i>,6<i>R</i>)-6-Azido-5-benzyloxy-3,3,4-trifluoroazepan-1-ium 2,2,2-trifluoroacetate |
|---|---|
| Formula | C15 H16 F6 N4 O3 |
| Calculated formula | C15 H16 F6 N4 O3 |
| SMILES | O([C@@H]1[C@@H](F)C(F)(F)C[NH2+]C[C@H]1N=N#N)Cc1ccccc1.[O-]C(=O)C(F)(F)F |
| Title of publication | Crystal structure of (4<i>R</i>,5<i>S</i>,6<i>R</i>)-6-azido-5-benzyloxy-3,3,4-trifluoroazepan-1-ium 2,2,2-trifluoroacetate from synchrotron data |
| Authors of publication | Patel, Alpesh Ramanlal; Bhadbhade, Mohan M.; Liu, Fei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1361 - 1365 |
| a | 5.878 ± 0.0012 Å |
| b | 34.503 ± 0.007 Å |
| c | 8.812 ± 0.0018 Å |
| α | 90° |
| β | 92.42 ± 0.03° |
| γ | 90° |
| Cell volume | 1785.6 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1545 |
| Residual factor for significantly intense reflections | 0.1163 |
| Weighted residual factors for significantly intense reflections | 0.2349 |
| Weighted residual factors for all reflections included in the refinement | 0.2613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.7293 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241216.cif 2241216.hkl |
| 181913 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241216.cif 2241216.hkl |
| 169811 | 2015-10-29 | cif/ hkl/ Adding structures of 2241216 via cif-deposit CGI script. |
2241216.cif 2241216.hkl |
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