Crystallography Open Database

Information card for entry 1542314

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Structure parameters

Formula	C29 H38 O8
Calculated formula	C29 H38 O8
SMILES	O1[C@@H]2[C@]3([C@@H](C4=C(CC[C@@]4(CC3)C)C(C)C)CCC3=C(OC(=O)C)C(=O)[C@]4(O)[C@](OC(=O)C)([C@@H]23)[C@H]1OC4)C
Title of publication	Erinacine S, a Rare Sesterterpene from the Mycelia of Hericium erinaceus.
Authors of publication	Chen, Chien-Chih; Tzeng, Tsai-Teng; Chen, Chin-Chu; Ni, Ching-Li; Lee, Li-Ya; Chen, Wan-Ping; Shiao, Young-Ji; Shen, Chien-Chang
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	2
Pages of publication	438 - 441
a	15.0258 ± 0.0002 Å
b	15.0258 ± 0.0002 Å
c	24.0607 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5432.3 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1542314.cif
177412	2016-03-04	cif/ Updating files of 1542314 Original log message: Adding full bibliography for 1542314.cif.	1542314.cif
175036	2016-01-26	cif/ Adding structures of 1542314 via cif-deposit CGI script.	1542314.cif