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Information card for entry 1548358
Preview
| Coordinates | 1548358.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2-methoxyestradiol chloroform solvate 1:2 |
|---|---|
| Chemical name | 17beta-2-methoxyestra-1,3,5(10)-triene-3,17-diol chloroform solvate 1:2' |
| Formula | C21 H28 Cl6 O3 |
| Calculated formula | C21 H28 Cl6 O3 |
| SMILES | c1c(c(cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C)O)OC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Thermal, X-ray Structural, and Dissolution Characteristics of Solid Forms Derived from the Anticancer Agents 2-Methoxyestradiol and 2-Methoxyestradiol-3,17-O,O-Bis-Sulfamate |
| Authors of publication | Mino R. Caira; Susan A. Bourne; Halima Samsodien |
| Journal of publication | Journal of Pharmaceutical Sciences |
| Year of publication | 2015 |
| Journal volume | 104 |
| Pages of publication | 3418 - 3425 |
| a | 6.315 ± 0.0002 Å |
| b | 9.3352 ± 0.0003 Å |
| c | 11.1622 ± 0.0005 Å |
| α | 104.386 ± 0.002° |
| β | 95.464 ± 0.002° |
| γ | 107.774 ± 0.002° |
| Cell volume | 596.44 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.037 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
1548358.cif |
| 208164 | 2018-06-07 | cif/ Updating space group information in entries 1503793, 1514550, 1548358, 4100260, 7224350. |
1548358.cif |
| 203870 | 2017-12-01 | cif/ Adding structures of 1548358 via cif-deposit CGI script. |
1548358.cif |
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Users of the data should acknowledge the original authors of the
structural data.