Crystallography Open Database

Information card for entry 1542365

Preview

Coordinates	1542365.cif
Original paper (by DOI)	HTML

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 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 F_obs	No

Version history

Revision	Date	Message	Files
175692 (current)	2016-02-04	cif/ Adding structures of 1542365 via cif-deposit CGI script.	1542365.cif