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Information card for entry 7121620
Preview
| Coordinates | 7121620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H27 N O3 S |
|---|---|
| Calculated formula | C28 H27 N O3 S |
| Title of publication | Enantioselective nickel-catalyzed arylative intramolecular 1,4-allylations. |
| Authors of publication | Nguyen, Thi Le Nhon; Incerti-Pradillos, Celia A; Lewis, William; Lam, Hon Wai |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 44 |
| Pages of publication | 5622 - 5625 |
| a | 8.2814 ± 0.0007 Å |
| b | 12.1086 ± 0.0008 Å |
| c | 23.3936 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2345.8 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0365 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0913 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Diffraction radiation X-ray symbol | K-L~2,3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121620.cif |
| 228027 | 2019-11-17 | cif/ Updating files of 7121617, 7121618, 7121619, 7121620, 7121621, 7121622, 7121623 Original log message: Adding full bibliography for 7121617--7121623.cif. |
7121620.cif |
| 207692 | 2018-05-09 | cif/ Adding structures of 7121617, 7121618, 7121619, 7121620, 7121621, 7121622, 7121623 via cif-deposit CGI script. |
7121620.cif |
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Users of the data should acknowledge the original authors of the
structural data.