Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546221
Preview
| Coordinates | 1546221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H36 Br N O2 |
|---|---|
| Calculated formula | C27 H36 Br N O2 |
| SMILES | Brc1ccc([C@@H]2C3(C=C(C(C)(C)C)C(=O)C(=C3)C(C)(C)C)[C@H]2C(=O)N(CC)CC)cc1 |
| Title of publication | Enantioselective Spirocyclopropanation of para-Quinone Methides Using Ammonium Ylides. |
| Authors of publication | Roiser, Lukas; Waser, Mario |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 9 |
| Pages of publication | 2338 - 2341 |
| a | 10.5792 ± 0.0007 Å |
| b | 12.2534 ± 0.0009 Å |
| c | 20.4903 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2656.2 ± 0.3 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197366 (current) | 2017-06-05 | cif/ Adding structures of 1546221 via cif-deposit CGI script. |
1546221.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.