Crystallography Open Database

Information card for entry 1558132

Preview

Coordinates	1558132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 Cl N O4
Calculated formula	C20 H24 Cl N O4
SMILES	[Cl-].O(c1ccc2c3[n+](cc4c(c3)cccc4OC)CCc2c1)C.O.OC
Title of publication	Structure-Activity Relationship Study Enables the Discovery of a Novel Berberine Analogue as RXRα Activator to Inhibit Colon Cancer.
Authors of publication	Xu, Beibei; Jiang, Xunjin; Xiong, Jing; Lan, Jun; Tian, Yuan; Zhong, Linhai; Wang, Xinquan; Xu, Ning; Cao, Hanwei; Zhang, Wenqing; Zhang, Hao; Hong, Xiaoting; Zhan, Yan-Yan; Zhang, Yandong; Hu, Tianhui
Journal of publication	Journal of medicinal chemistry
Year of publication	2020
a	22.7581 ± 0.0006 Å
b	7.6989 ± 0.0002 Å
c	23.0256 ± 0.0006 Å
α	90°
β	113.649 ± 0.003°
γ	90°
Cell volume	3695.56 ± 0.19 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1345
Residual factor for significantly intense reflections	0.1301
Weighted residual factors for significantly intense reflections	0.3442
Weighted residual factors for all reflections included in the refinement	0.3462
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
252444 (current)	2020-05-29	cif/ Adding structures of 1558132 via cif-deposit CGI script.	1558132.cif