Crystallography Open Database

Information card for entry 1564251

Preview

Coordinates	1564251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H44 O4
Calculated formula	C28 H44 O4
SMILES	OC([C@H]1C(=O)[C@]2(C(=O)[C@H](CC=C(C)C)C[C@@H]([C@]2(CC1)C)CC=C(C)C)C(=O)C(C)C)(C)C
Title of publication	Unprecedented Polycyclic Polyprenylated Acylphloroglucinols with Anti-Alzheimer’s Activity from St. John’s Wort
Authors of publication	Guo, Yi; Huang, Fang; Sun, Weiguang; Zhou, Yuan; Chen, Chunmei; Qi, Changxing; Yang, Jing; Li, Xiao-Nian; Luo, Zengwei; Zhu, Hucheng; Wang, Xiaochuan; Zhang, Yonghui
Journal of publication	Chemical Science
Year of publication	2021
a	6.9847 ± 0.0001 Å
b	43.8208 ± 0.0007 Å
c	8.6936 ± 0.0001 Å
α	90°
β	90.047 ± 0.001°
γ	90°
Cell volume	2660.89 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0732
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1955
Weighted residual factors for all reflections included in the refinement	0.1978
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267761 (current)	2021-07-27	cif/ Adding structures of 1564248, 1564249, 1564250, 1564251 via cif-deposit CGI script.	1564251.cif