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Information card for entry 4135598
Preview
| Coordinates | 4135598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H36 O4 Si |
|---|---|
| Calculated formula | C40 H36 O4 Si |
| SMILES | [Si]1(c2c(C3=C(c4c3ccc3c(c(C(=O)OCC)cc3C(=O)OCC)c4)c3c1cccc3)cccc2)(c1ccccc1)C(C)(C)C |
| Title of publication | Palladium-Catalyzed Synthesis of Dibenzosilepin Derivatives via 1,<i>n</i>-Palladium Migration Coupled with <i>anti</i>-Carbopalladation of Alkyne. |
| Authors of publication | Tsuda, Tomohiro; Choi, Seung-Min; Shintani, Ryo |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2021 |
| Journal volume | 143 |
| Journal issue | 3 |
| Pages of publication | 1641 - 1650 |
| a | 8.035 ± 0.003 Å |
| b | 19.954 ± 0.007 Å |
| c | 20.955 ± 0.008 Å |
| α | 107.477 ± 0.008° |
| β | 90.378 ± 0.006° |
| γ | 98.013 ± 0.008° |
| Cell volume | 3169 ± 2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2454 |
| Residual factor for significantly intense reflections | 0.0877 |
| Weighted residual factors for significantly intense reflections | 0.1836 |
| Weighted residual factors for all reflections included in the refinement | 0.2418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4135598.cif |
| 261469 | 2021-02-04 | cif/ Adding structures of 4135598 via cif-deposit CGI script. |
4135598.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.