Crystallography Open Database

Information card for entry 1545883

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Structure parameters

Formula	C36 H54 O6
Calculated formula	C36 H54 O6
SMILES	O(C)C(/C=C/C[C@]1([C@@]2(C(=O)[C@@](CC=C(C)C)(C(=O)C3=C2O[C@H](C(O)(C)C)C3)C[C@@H]1CC=C(C)C)C(=O)C(C)C)C)(C)C
Title of publication	Tricyclic Polyprenylated Acylphloroglucinols from St John's Wort, Hypericum perforatum.
Authors of publication	Guo, Yi; Zhang, Na; Chen, Chunmei; Huang, Jinfeng; Li, Xiao-Nian; Liu, Junjun; Zhu, Hucheng; Tong, Qingyi; Zhang, Jinwen; Luo, Zengwei; Xue, Yongbo; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2017
a	10.8783 ± 0.0003 Å
b	11.8013 ± 0.0003 Å
c	26.178 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3360.68 ± 0.16 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	0.0333
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	1545883.cif
195821	2017-04-28	cif/ Adding structures of 1545883 via cif-deposit CGI script.	1545883.cif