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Information card for entry 1542951
Preview
| Coordinates | 1542951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 F6 O2 |
|---|---|
| Calculated formula | C20 H18 F6 O2 |
| SMILES | FC(F)(F)C(OC1(Oc2c(CCC1)cccc2)Cc1ccccc1)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 | 9.2002 ± 0.0009 Å |
| b | 9.5076 ± 0.0009 Å |
| c | 11.4762 ± 0.0011 Å |
| α | 101.253 ± 0.002° |
| β | 101.453 ± 0.002° |
| γ | 103.53 ± 0.002° |
| Cell volume | 925.3 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0489 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
1542951.cif |
| 182522 | 2016-05-04 | cif/ Updating files of 1542950, 1542951 Original log message: Adding full bibliography for 1542950--1542951.cif. |
1542951.cif |
| 180590 | 2016-03-30 | cif/ Adding structures of 1542951 via cif-deposit CGI script. |
1542951.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.