Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4125803
Preview
| Coordinates | 4125803.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H34 O |
|---|---|
| Calculated formula | C23 H34 O |
| SMILES | O=C(c1c(c(c(c(c1C)C)C)C)C)C[C@H]1CCC[C@H]2[C@H]1CCCC2.O=C(c1c(c(c(c(c1C)C)C)C)C)C[C@@H]1CCC[C@@H]2[C@@H]1CCCC2 |
| 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 | 8.7086 ± 0.0004 Å |
| b | 9.1288 ± 0.0004 Å |
| c | 24.7749 ± 0.0006 Å |
| α | 84.564 ± 0.003° |
| β | 84.328 ± 0.003° |
| γ | 81.969 ± 0.003° |
| Cell volume | 1934.16 ± 0.13 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for all reflections | 0.1697 |
| Weighted residual factors for significantly intense reflections | 0.1556 |
| Weighted residual factors for all reflections included in the refinement | 0.1694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9927 |
| Diffraction radiation wavelength | 1.54184 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. |
4125803.cif |
| 193161 | 2017-03-04 | cif/ Adding structures of 4125800, 4125801, 4125802, 4125803 via cif-deposit CGI script. |
4125803.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.