Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554745
Preview
| Coordinates | 1554745.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H34 O5 |
|---|---|
| Calculated formula | C24 H34 O5 |
| SMILES | O1CCOC21CC[C@@H]1[C@@]([C@@]2(O)C)(CC=C2[C@H]1CCC1=C2CCC2(OCCO2)C1)C |
| Title of publication | Synthesis and characterization of potential stereoisomeric and degradation impurities of ulipristal acetate |
| Authors of publication | Xu, Pengfei; Luan, Hongyu; Yu, Bin; Tu, Yongrui; Sun, Yongqiang; Chen, Wei; Xu, Xi; Ge, Raoling; Wang, Jubo; Li, Zhiyu; Bian, Jinlei |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | 868 |
| a | 7.323 ± 0.0015 Å |
| b | 12.384 ± 0.003 Å |
| c | 12.233 ± 0.002 Å |
| α | 90° |
| β | 106.42 ± 0.03° |
| γ | 90° |
| Cell volume | 1064.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0928 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1519 |
| Weighted residual factors for all reflections included in the refinement | 0.1751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1554745.cif |
| 238094 | 2019-11-24 | cif/ Adding structures of 1554743, 1554744, 1554745, 1554746 via cif-deposit CGI script. |
1554745.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.