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Information card for entry 4125801
Preview
| Coordinates | 4125801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H27 F3 O |
|---|---|
| Calculated formula | C20 H27 F3 O |
| SMILES | O=C(c1c(c(c(c(c1C)C)C)C)C)CC1CCC(CC1)C(F)(F)F |
| Title of publication | Hydrogen Borrowing Catalysis with Secondary Alcohols: A New Route for the Generation of β-Branched Carbonyl Compounds. |
| Authors of publication | Akhtar, Wasim M.; Cheong, Choon Boon; Frost, James R.; Christensen, Kirsten E.; Stevenson, Neil G.; Donohoe, Timothy J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 7 |
| Pages of publication | 2577 - 2580 |
| a | 8.878 ± 0.0001 Å |
| b | 10.7076 ± 0.0001 Å |
| c | 19.1836 ± 0.0002 Å |
| α | 90° |
| β | 100.818 ± 0.0007° |
| γ | 90° |
| Cell volume | 1791.22 ± 0.03 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for all reflections | 0.1101 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125801.cif |
| 193161 | 2017-03-04 | cif/ Adding structures of 4125800, 4125801, 4125802, 4125803 via cif-deposit CGI script. |
4125801.cif |
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Users of the data should acknowledge the original authors of the
structural data.