Crystallography Open Database

Information card for entry 1564250

Preview

Coordinates	1564250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H42 O7
Calculated formula	C27 H42 O7
SMILES	O1C(C)(C)[C@H](O)CC(=O)C[C@@H]([C@@]2([C@@]3(C1=O)[C@]1(O[C@@H]2C[C@@H]3C(O1)(C)C)C(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	10.1381 ± 0.0001 Å
b	12.1522 ± 0.0001 Å
c	10.7853 ± 0.0001 Å
α	90°
β	104.64°
γ	90°
Cell volume	1285.61 ± 0.02 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	0.0258
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	1564250.cif