Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548483
Preview
| Coordinates | 1548483.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H28 N2 O2 |
|---|---|
| Calculated formula | C21 H28 N2 O2 |
| SMILES | O[C@H]([C@@H](C(=O)CC)Cc1ccccc1n1nccc1)C1CCCCC1.O[C@@H]([C@H](C(=O)CC)Cc1ccccc1n1nccc1)C1CCCCC1 |
| Title of publication | Highly Stereoselective Co(III)-Catalyzed Three-Component C-H Bond Addition Cascade |
| Authors of publication | Jeffrey A. Boerth; Joshua R. Hummel; Jonathan A. Ellman |
| Journal of publication | Angewandte Chemie International Edition Engl. |
| Year of publication | 2016 |
| Journal volume | 55 |
| Pages of publication | 12650 - 12654 |
| a | 6.10754 ± 0.0001 Å |
| b | 15.2412 ± 0.0003 Å |
| c | 20.5393 ± 0.0004 Å |
| α | 90° |
| β | 95.0631 ± 0.0016° |
| γ | 90° |
| Cell volume | 1904.47 ± 0.06 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204353 (current) | 2017-12-19 | cif/ Adding structures of 1548483 via cif-deposit CGI script. |
1548483.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.