Crystallography Open Database

Information card for entry 1543161

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Structure parameters

Formula	C28 H40 O5
Calculated formula	C28 H40 O5
SMILES	O1[C@]2(CC=CC(C)(C[C@H](O)C(=C)CC[C@@H]2CC2=C1C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)C)C
Title of publication	Filicinic Acid Based Meroterpenoids with Anti-Epstein-Barr Virus Activities from Hypericum japonicum.
Authors of publication	Hu, Linzhen; Zhang, Yu; Zhu, Hucheng; Liu, Junjun; Li, Hua; Li, Xiao-Nian; Sun, Weiguang; Zeng, Junfen; Xue, Yongbo; Zhang, Yonghui
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	2272 - 2275
a	8.7878 ± 0.0005 Å
b	20.2223 ± 0.0011 Å
c	29.819 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	5299.1 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0473
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543161.cif
184994	2016-08-05	cif/ Updating files of 1543161 Original log message: Adding full bibliography for 1543161.cif.	1543161.cif
182284	2016-04-28	cif/ Adding structures of 1543161 via cif-deposit CGI script.	1543161.cif