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Information card for entry 2021113
Preview
| Coordinates | 2021113.cif |
|---|---|
| Structure factors | 2021113.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,7α-Dihydroxyestra-1,3,5(10)-trien-17-one monohydrate |
|---|---|
| Formula | C18 H24 O4 |
| Calculated formula | C18 H24 O4 |
| SMILES | c1cc(cc2C[C@H]([C@@H]3[C@@H](c12)CC[C@]1([C@H]3CCC1=O)C)O)O.O |
| Title of publication | Biotransformation, spectroscopic investigation, crystal structure and electrostatic properties of 3,7α-dihydroxyestra-1,3,5(10)-trien-17-one monohydrate studied using transferred electron-density parameters |
| Authors of publication | Shahid, Ammara; Aziz, Ambreen; Noureen, Sajida; Ahmed, Maqsood; Yousuf, Sammer; Choudhary, Muhammad Iqbal |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 534 - 541 |
| a | 6.143 ± 0.003 Å |
| b | 8.4833 ± 0.0017 Å |
| c | 14.767 ± 0.003 Å |
| α | 90° |
| β | 91.94 ± 0.02° |
| γ | 90° |
| Cell volume | 769.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0399 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 1.54178 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. |
2021113.cif 2021113.hkl |
| 207541 | 2018-04-30 | cif/ hkl/ Adding structures of 2021113, 2021114, 2021115 via cif-deposit CGI script. |
2021113.cif 2021113.hkl |
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Users of the data should acknowledge the original authors of the
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