Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554527
Preview
| Coordinates | 1554527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H34 Br0 Cl N O4 |
|---|---|
| Calculated formula | C32 H34 Cl N O4 |
| SMILES | O(Cc1ccccc1)CCC[C@@]([C@@H]1N(C(=O)c2ccc(Cl)cc2)CCc2c1oc1ccccc21)(COC)C |
| Title of publication | A highly enantioselective synthetic method towards the α2c-adrenoceptor antagonist ORM-10921 |
| Authors of publication | Ma, Qiaoning; Yang, Xiaodi; Lei, Xinsheng; Lin, Guo-Qiang |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | 773 |
| a | 6.1903 ± 0.0012 Å |
| b | 13.744 ± 0.003 Å |
| c | 32.103 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2731.3 ± 0.9 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0353 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237312 (current) | 2019-11-24 | cif/ Adding structures of 1554526, 1554527 via cif-deposit CGI script. |
1554527.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.