Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022429
Preview
| Coordinates | 2022429.cif |
|---|---|
| Structure factors | 2022429.hkl |
| Original IUCr paper | HTML |
| Common name | Quininium aspirinate |
|---|---|
| Chemical name | (<i>R</i>)-[(2<i>S</i>,4<i>S</i>,5<i>R</i>)-5-Ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol 2-acetoxybenzoate |
| Formula | C29 H32 N2 O6 |
| Calculated formula | C29 H32 N2 O6 |
| SMILES | O=C([O-])c1c(OC(=O)C)cccc1.O[C@@H]([C@H]1[NH+]2CC[C@H]([C@@H](C=C)C2)C1)c1ccnc2c1cc(OC)cc2 |
| Title of publication | Mechanochemical synthesis insights and solid-state characterization of quininium aspirinate, a glass-forming drug‒drug salt |
| Authors of publication | Harris, Nehemiah; Benedict, Jubilee; Dickie, Diane A.; Pagola, Silvina |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 9 |
| a | 8.6256 ± 0.0012 Å |
| b | 9.668 ± 0.0013 Å |
| c | 30.557 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2548.2 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268225 (current) | 2021-08-26 | cif/ hkl/ Adding structures of 2022429 via cif-deposit CGI script. |
2022429.cif 2022429.hkl |
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.