Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554526
Preview
| Coordinates | 1554526.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H28 N2 O8 |
|---|---|
| Calculated formula | C21 H28 N2 O8 |
| SMILES | N1(C(=O)OC[C@H]1C(C)C)C(=O)[C@](CCCOC(=O)c1ccc(N(=O)=O)cc1)(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 | 11.4833 ± 0.0006 Å |
| b | 7.3773 ± 0.0005 Å |
| c | 13.116 ± 0.0007 Å |
| α | 90° |
| β | 96.533 ± 0.004° |
| γ | 90° |
| Cell volume | 1103.92 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1605 |
| Residual factor for significantly intense reflections | 0.1491 |
| Weighted residual factors for significantly intense reflections | 0.3396 |
| Weighted residual factors for all reflections included in the refinement | 0.3552 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.408 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554526.cif |
| 237312 | 2019-11-24 | cif/ Adding structures of 1554526, 1554527 via cif-deposit CGI script. |
1554526.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.