Crystallography Open Database

Information card for entry 1564801

Preview

Coordinates	1564801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 Cl O5
Calculated formula	C23 H29 Cl O5
SMILES	Clc1c(O)c(c(O)c(c1C)C=O)C[C@@H](O)C(=C)/C=C/[C@@]1(C)[C@@H](CCC(=O)[C@@H]1C)C
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	24.8351 ± 0.0009 Å
b	7.171 ± 0.0002 Å
c	25.5947 ± 0.0009 Å
α	90°
β	93.822 ± 0.004°
γ	90°
Cell volume	4548.1 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0613
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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	1564801.cif
269520	2021-10-04	cif/ Adding structures of 1564801 via cif-deposit CGI script.	1564801.cif