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Information card for entry 1542950
Preview
| Coordinates | 1542950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 F6 I N3 O8 S2 |
|---|---|
| Calculated formula | C22 H22 F6 I N3 O8 S2 |
| SMILES | [I]([n]1ccccc1OC)([n]1ccccc1OC)c1ccccc1.N#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Access to Diverse Oxygen Heterocycles via Oxidative Rearrangement of Benzylic Tertiary Alcohols. |
| Authors of publication | Kelley, Brandon T.; Walters, Jennifer C.; Wengryniuk, Sarah E. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 8 |
| Pages of publication | 1896 - 1899 |
| a | 11.2415 ± 0.0007 Å |
| b | 12.0721 ± 0.0007 Å |
| c | 12.4456 ± 0.0007 Å |
| α | 71.657 ± 0.001° |
| β | 70.424 ± 0.001° |
| γ | 72.905 ± 0.001° |
| Cell volume | 1476.55 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0683 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542950.cif |
| 182522 | 2016-05-04 | cif/ Updating files of 1542950, 1542951 Original log message: Adding full bibliography for 1542950--1542951.cif. |
1542950.cif |
| 180589 | 2016-03-30 | cif/ Adding structures of 1542950 via cif-deposit CGI script. |
1542950.cif |
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Users of the data should acknowledge the original authors of the
structural data.