Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021134
Preview
| Coordinates | 2021134.cif |
|---|---|
| Structure factors | 2021134.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 11-Azaartemisinin–maleic acid (1/1) |
|---|---|
| Chemical name | 1,5,9-Trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.0^4,13^.0^8,13^]hexadecan-10-one–<i>cis</i>-butenedioic acid (1/1) |
| Formula | C19 H27 N O8 |
| Calculated formula | C19 H27 N O8 |
| SMILES | O1O[C@]2(O[C@H]3NC(=O)[C@@H]([C@H]4[C@@]13[C@@H](CC2)[C@@H](CC4)C)C)C.OC(=O)/C=C\C(=O)O |
| Title of publication | Cocrystals of the antimalarial drug 11-azaartemisinin with three alkenoic acids of 1:1 or 2:1 stoichiometry |
| Authors of publication | Nisar, Madiha; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Haynes, Richard K.; Williams, Ian D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 6 |
| a | 9.62162 ± 0.00012 Å |
| b | 10.40235 ± 0.00011 Å |
| c | 19.6935 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1971.07 ± 0.04 Å3 |
| Cell temperature | 99.98 ± 0.11 K |
| Ambient diffraction temperature | 99.98 ± 0.11 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 | 0.0224 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for significantly intense reflections | 0.0554 |
| Weighted residual factors for all reflections included in the refinement | 0.0557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021134.cif 2021134.hkl |
| 207961 | 2018-05-24 | cif/ hkl/ Adding structures of 2021133, 2021134, 2021135, 2021136 via cif-deposit CGI script. |
2021134.cif 2021134.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.