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Information card for entry 7224946
Preview
| Coordinates | 7224946.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Estradiol |
|---|---|
| Formula | C24 H30 N2 O3 |
| Calculated formula | C24 H30 N2 O3 |
| SMILES | O=C(N)c1ccncc1.Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C |
| Title of publication | Solid-state characterization of 17β-estradiol co-crystals presenting improved dissolution and bioavailability |
| Authors of publication | Wang, Jian-Rong; Wang, Xiaojuan; Yang, Yong; Chen, Xiaoyan; Mei, Xuefeng |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 19 |
| Pages of publication | 3498 |
| a | 7.4337 ± 0.0001 Å |
| b | 9.2677 ± 0.0001 Å |
| c | 17.007 ± 0.0003 Å |
| α | 74.3 ± 0.001° |
| β | 79.907 ± 0.001° |
| γ | 68.455 ± 0.001° |
| Cell volume | 1045.37 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224946.cif |
| 194155 | 2017-03-10 | cif/7 Fixing some Z values and formulae. |
7224946.cif |
| 185296 | 2016-08-07 | cif/ Updating files of 7224946, 7224947 Original log message: Adding full bibliography for 7224946--7224947.cif. |
7224946.cif |
| 182199 | 2016-04-19 | cif/ Adding structures of 7224946, 7224947 via cif-deposit CGI script. |
7224946.cif |
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Users of the data should acknowledge the original authors of the
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