Crystallography Open Database

Information card for entry 1564797

Preview

Coordinates	1564797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H32 O4
Calculated formula	C23 H32 O4
SMILES	O=C1[C@@H]([C@]([C@@H](CC1)C)(CCC(=C\Cc1c(O)c(C=O)c(cc1O)C)\C)C)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	7.6632 ± 0.0002 Å
b	12.1003 ± 0.0003 Å
c	21.8916 ± 0.0006 Å
α	90°
β	94.348 ± 0.002°
γ	90°
Cell volume	2024.1 ± 0.09 Å³
Cell temperature	99.9 ± 0.6 K
Ambient diffraction temperature	99.9 ± 0.6 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1575
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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	1564797.cif
269515	2021-10-04	cif/ Adding structures of 1564797 via cif-deposit CGI script.	1564797.cif