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Information card for entry 1534117
Preview
| Coordinates | 1534117.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H19 F3 N4 O2 |
|---|---|
| Calculated formula | C21 H19 F3 N4 O2 |
| SMILES | FC(F)(F)[C@@H]1N=NN(c2ccc3c4ccccc4Cc3c2)[C@H]1C(=O)OCC.N#CC.FC(F)(F)[C@H]1N=NN(c2ccc3c4ccccc4Cc3c2)[C@@H]1C(=O)OCC.N#CC |
| Title of publication | Stereospecific Synthesis of Substituted Aziridines by a Crystal-to-Crystal Photodenitrogenation of Δ(2)-1,2,3-Triazolines. |
| Authors of publication | Chung, Tim S.; Lopez, Steven A.; Houk, K. N.; Garcia-Garibay, Miguel A |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 18 |
| Pages of publication | 4568 - 4571 |
| a | 22.1268 ± 0.0006 Å |
| b | 5.3611 ± 0.0001 Å |
| c | 16.7753 ± 0.0004 Å |
| α | 90° |
| β | 101.52 ± 0.0009° |
| γ | 90° |
| Cell volume | 1949.86 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0385 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301778 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure. |
1534117.cif |
| 160469 | 2015-10-06 | cif/ Adding structures of 1534117 via cif-deposit CGI script. |
1534117.cif |
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Users of the data should acknowledge the original authors of the
structural data.