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Information card for entry 4132691
Preview
| Coordinates | 4132691.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H42 O7 |
|---|---|
| Calculated formula | C36 H42 O7 |
| Title of publication | Asymmetric Allylic C-H Alkylation via Palladium(II)/ cis-ArSOX Catalysis. |
| Authors of publication | Liu, Wei; Ali, Siraj Z.; Ammann, Stephen E.; White, M. Christina |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 34 |
| Pages of publication | 10658 - 10662 |
| a | 12.941 ± 0.0003 Å |
| b | 13.1806 ± 0.0003 Å |
| c | 18.8817 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3220.65 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0427 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132691.cif |
| 242614 | 2019-11-26 | cif/ Adding structures of 4132691 via cif-deposit CGI script. |
4132691.cif |
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Users of the data should acknowledge the original authors of the
structural data.