Crystallography Open Database

Information card for entry 1564249

Preview

Coordinates	1564249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H44 O6
Calculated formula	C29 H44 O6
SMILES	O1C(C)([C@H](O)CC2=C1[C@]1([C@@]([C@@H](CC=C(C)C)C2)(CC[C@@H]2[C@]1(O)C(=O)OC2(C)C)C)C(=O)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	11.434 ± 0.0003 Å
b	11.8435 ± 0.0004 Å
c	20.1913 ± 0.0006 Å
α	90°
β	95.01 ± 0.001°
γ	90°
Cell volume	2723.83 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0566
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1564249.cif