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Information card for entry 4517495
Preview
| Coordinates | 4517495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H34 O3 |
|---|---|
| Calculated formula | C27 H34 O3 |
| SMILES | O(C)c1ccc(cc1)C(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C |
| Title of publication | Nickel-Catalyzed Direct Acylation of Aryl and Alkyl Bromides with Acylimidazoles |
| Authors of publication | Zhuo, Junming; Zhang, Yong; Li, Zijian; Li, Chao |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 3895 - 3903 |
| a | 7.447 ± 0.0002 Å |
| b | 14.6245 ± 0.0004 Å |
| c | 19.8929 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2166.51 ± 0.1 Å3 |
| Cell temperature | 179.99 ± 0.1 K |
| Ambient diffraction temperature | 179.99 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517495.cif |
| 256995 | 2020-10-04 | cif/ Updating files of 4517495, 4517496, 4517497 Original log message: Adding full bibliography for 4517495--4517497.cif. |
4517495.cif |
| 250040 | 2020-04-04 | cif/ Updating files of 4517495, 4517496, 4517497 Original log message: Adding full bibliography for 4517495--4517497.cif. |
4517495.cif |
| 249284 | 2020-03-12 | cif/ Adding structures of 4517495 via cif-deposit CGI script. |
4517495.cif |
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Users of the data should acknowledge the original authors of the
structural data.