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Information card for entry 2020482
Preview
| Coordinates | 2020482.cif |
|---|---|
| Structure factors | 2020482.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 17α-Methyl-10β,17β-dihydroxyestr-4-en-3-one dihydrate |
|---|---|
| Formula | C19 H32 O5 |
| Calculated formula | C19 H32 O5 |
| SMILES | O[C@@]1([C@@]2([C@H]([C@H]3[C@H](CC2)[C@]2(O)C(=CC(=O)CC2)CC3)CC1)C)C.O.O |
| Title of publication | Transferred multipolar atom model for 10β,17β-dihydroxy-17α-methylestr-4-en-3-one dihydrate obtained from the biotransformation of methyloestrenolone |
| Authors of publication | Faroque, Muhammad Umer; Yousuf, Sammer; Zafar, Salman; Choudhary, M. Iqbal; Ahmed, Maqsood |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 398 - 404 |
| a | 6.9028 ± 0.0006 Å |
| b | 11.0334 ± 0.001 Å |
| c | 24.451 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1862.2 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0478 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2020482.cif 2020482.hkl |
| 183635 | 2016-06-17 | cif/ Updating files of 2020482 Original log message: Adding full bibliography for 2020482.cif. |
2020482.cif 2020482.hkl |
| 182103 | 2016-04-14 | cif/ hkl/ Adding structures of 2020482 via cif-deposit CGI script. |
2020482.cif 2020482.hkl |
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Users of the data should acknowledge the original authors of the
structural data.