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Information card for entry 7152771
Preview
| Coordinates | 7152771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H24 O2 |
|---|---|
| Calculated formula | C14 H24 O2 |
| SMILES | O1[C@](O)([C@@H]2CCCC[C@H]2C21CCCCC2)C.O1[C@@](O)([C@H]2CCCC[C@@H]2C21CCCCC2)C |
| Title of publication | Aliphatic C-H activation with aluminium trichloride-acetyl chloride: expanding the scope of the Baddeley reaction for the functionalisation of saturated hydrocarbons. |
| Authors of publication | Lyall, Catherine L.; Uosis-Martin, Mario; Lowe, John P.; Mahon, Mary F.; Pantoş, G Dan; Lewis, Simon E. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 9 |
| Pages of publication | 1468 - 1475 |
| a | 10.264 ± 0.0002 Å |
| b | 10.754 ± 0.0002 Å |
| c | 13.366 ± 0.0003 Å |
| α | 67.311 ± 0.001° |
| β | 70.995 ± 0.001° |
| γ | 82.495 ± 0.001° |
| Cell volume | 1286.94 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0786 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152771.cif |
| 180313 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/27. |
7152771.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152771.cif |
| 73763 | 2013-02-21 | cif/ Adding structures of 7152771, 7152772 via cif-deposit CGI script. |
7152771.cif |
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Users of the data should acknowledge the original authors of the
structural data.