Crystallography Open Database

Information card for entry 1564248

Preview

Coordinates	1564248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H46 O6
Calculated formula	C31 H46 O6
SMILES	O1C(=O)[C@]2(C[C@H](CC=C(C)C)[C@@]3([C@@](C2=O)(C(=O)C(C)C)[C@@H](CC3)C(=O)C[C@H]1C(O)(C)C)C)CC=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	10.7265 ± 0.0002 Å
b	15.4183 ± 0.0003 Å
c	16.9237 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2798.92 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	1564248.cif