Crystallography Open Database

Information card for entry 7158487

Preview

Coordinates	7158487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 O5
Calculated formula	C25 H34 O5
SMILES	CC(C)CC(C1=C([C@@]2(C[C@H]([C@](C1=O)(CC2=O)CC1=C(CCC1=O)C)C(C)C)C)O)=O
Title of publication	Discovery of 13,15-<i>nor</i>-polycyclic polyprenylated acylphloroglucinols from <i>Hypericum longistylum</i> with anti-inflammatory activity.
Authors of publication	Shi, Zhengyi; Hu, Hong; Guo, Yi; Duan, Yulin; Zhang, Yeting; Tao, Bo; Bu, Pengfei; Sun, Weiguang; Qi, Changxing; Zhang, Yonghui
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	6
Pages of publication	1284 - 1291
a	22.3405 ± 0.0002 Å
b	9.0682 ± 0.0001 Å
c	13.9052 ± 0.0002 Å
α	90°
β	127.433 ± 0.001°
γ	90°
Cell volume	2236.9 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1692
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
273416 (current)	2022-03-05	cif/ Updating files of 7158487, 7158488 Original log message: Adding full bibliography for 7158487--7158488.cif.	7158487.cif
272037	2022-01-14	cif/ Adding structures of 7158487, 7158488 via cif-deposit CGI script.	7158487.cif