Information card for entry 1542365

Structure parameters

• 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 ų
• 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