Crystallography Open Database

Information card for entry 1564803

Preview

Coordinates	1564803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H31 Cl O4
Calculated formula	C23 H31 Cl O4
SMILES	Clc1c(O)c(C/C=C(/CC[C@]2([C@H](C)CCC(=O)[C@@H]2C)C)C)c(O)c(c1C)C=O
Title of publication	Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.
Authors of publication	Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong
Journal of publication	Journal of medicinal chemistry
Year of publication	2021
Journal volume	64
Journal issue	18
Pages of publication	13918 - 13932
a	7.1951 ± 0.0002 Å
b	40.1443 ± 0.0012 Å
c	15.3671 ± 0.0004 Å
α	90°
β	96.963 ± 0.002°
γ	90°
Cell volume	4405.9 ± 0.2 Å³
Cell temperature	99.9 ± 0.8 K
Ambient diffraction temperature	99.9 ± 0.8 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.0932
Weighted residual factors for significantly intense reflections	0.2455
Weighted residual factors for all reflections included in the refinement	0.2528
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1564803.cif
269522	2021-10-04	cif/ Adding structures of 1564803 via cif-deposit CGI script.	1564803.cif