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Information card for entry 1546207
Preview
| Coordinates | 1546207.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H33 Cl3 N2 O2 Si |
|---|---|
| Calculated formula | C30 H33 Cl3 N2 O2 Si |
| SMILES | [Si](C(=C(CC1C(=O)N(c2c1cccc2)C)\c1ccccc1)\C(=O)NCc1ccccc1)(C)(C)C.ClC(Cl)Cl |
| Title of publication | Rearrangement of an Intermediate Cyclopropyl Ketene in a Rh(II)-Catalyzed Formal [4 + 1]-Cycloaddition Employing Vinyl Ketenes as 1,4-Dipoles and Donor-Acceptor Metallocarbenes. |
| Authors of publication | Rodriguez, Kevin X.; Kaltwasser, Nicolai; Toni, Tiffany A.; Ashfeld, Brandon L. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 10 |
| Pages of publication | 2482 - 2485 |
| a | 11.2706 ± 0.0003 Å |
| b | 28.0835 ± 0.0008 Å |
| c | 10.5737 ± 0.0003 Å |
| α | 90° |
| β | 116.053 ± 0.001° |
| γ | 90° |
| Cell volume | 3006.69 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0444 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546207.cif |
| 197352 | 2017-06-05 | cif/ Adding structures of 1546207 via cif-deposit CGI script. |
1546207.cif |
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Users of the data should acknowledge the original authors of the
structural data.