Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543657
Preview
| Coordinates | 1543657.cif |
|---|---|
| Structure factors | 1543657.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 11β-Hydroxymedroxyprogesterone |
|---|---|
| Formula | C22 H32 O4 |
| Calculated formula | C22 H32 O4 |
| SMILES | O=C1CC[C@]2(C(=C1)[C@H](C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C)C |
| Title of publication | 11β-Hydroxymedroxyprogesterone |
| Authors of publication | Yusop, Sharifah Nurfazilah Wan; Sultan, Sadia; Yamin, Bohari M.; Shah, Syed Adnan Ali; Naz, Humera |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161075 |
| a | 6.8692 ± 0.0012 Å |
| b | 12.221 ± 0.002 Å |
| c | 11.7933 ± 0.0019 Å |
| α | 90° |
| β | 105.726 ± 0.005° |
| γ | 90° |
| Cell volume | 953 ± 0.3 Å3 |
| Cell temperature | 302 ± 2 K |
| Ambient diffraction temperature | 302 ± 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 | 0.0664 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543657.cif 1543657.hkl |
| 211179 | 2018-09-26 | cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces. |
1543657.cif 1543657.hkl |
| 184424 | 2016-07-13 | cif/ hkl/ Adding structures of 1543657 via cif-deposit CGI script. |
1543657.cif 1543657.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.