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Information card for entry 4129870
Preview
| Coordinates | 4129870.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 O |
|---|---|
| Calculated formula | C22 H24 O |
| SMILES | O=C(C(=C\C1CC1)\Cc1ccccc1)c1c(C)cc(C)cc1C |
| Title of publication | Strategic Application and Transformation of ortho-Disubstituted Phenyl and Cyclopropyl Ketones To Expand the Scope of Hydrogen Borrowing Catalysis. |
| Authors of publication | Frost, James R.; Cheong, Choon Boon; Akhtar, Wasim M.; Caputo, Dimitri F. J.; Stevenson, Neil G.; Donohoe, Timothy J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 50 |
| Pages of publication | 15664 - 15667 |
| a | 8.7546 ± 0.0002 Å |
| b | 16.0425 ± 0.0005 Å |
| c | 12.9888 ± 0.0004 Å |
| α | 90° |
| β | 98.1734 ± 0.0013° |
| γ | 90° |
| Cell volume | 1805.69 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Ambient diffracton pressure | 101 kPa |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for all reflections | 0.1364 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.1362 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0155 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4129870.cif |
| 240521 | 2019-11-25 | cif/ Adding structures of 4129869, 4129870 via cif-deposit CGI script. |
4129870.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.