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Information card for entry 1542365
Preview
| Coordinates | 1542365.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H17 F O3 S |
|---|---|
| Calculated formula | C22 H17 F O3 S |
| SMILES | s1c(c(c2ccc(cc12)OC)c1ccc(cc1)F)Oc1ccc(cc1)OC |
| Title of publication | Selective Human Estrogen Receptor Partial Agonists (ShERPAs) for Tamoxifen-Resistant Breast Cancer. |
| Authors of publication | Xiong, Rui; Patel, Hitisha K.; Gutgesell, Lauren M.; Zhao, Jiong; Delgado-Rivera, Loruhama; Pham, Thao N. D.; Zhao, Huiping; Carlson, Kathryn; Martin, Teresa; Katzenellenbogen, John A.; Moore, Terry W.; Tonetti, Debra A.; Thatcher, Gregory R. J. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2016 |
| Journal volume | 59 |
| Journal issue | 1 |
| Pages of publication | 219 - 237 |
| a | 5.7185 ± 0.0004 Å |
| b | 11.8378 ± 0.0011 Å |
| c | 13.7061 ± 0.0014 Å |
| α | 79.111 ± 0.004° |
| β | 86.121 ± 0.004° |
| γ | 80.29 ± 0.003° |
| Cell volume | 897.45 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0339 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
1542365.cif |
| 175692 | 2016-02-04 | cif/ Adding structures of 1542365 via cif-deposit CGI script. |
1542365.cif |
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Users of the data should acknowledge the original authors of the
structural data.