Crystallography Open Database

Information card for entry 1552611

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Structure parameters

Formula	C20 H32 O5
Calculated formula	C20 H32 O5
SMILES	[C@H]12[C@@]([C@@]34C[C@H]([C@](C[C@@H]4O)(CO)O)C=C3CC1)(CC[C@H]([C@]2(CO)C)O)C
Title of publication	Aphidicolin Chemistry of the Deep-Sea-Derived Fungus <i>Botryotinia fuckeliana</i> MCCC 3A00494.
Authors of publication	Niu, Siwen; Xia, Jin-Mei; Li, Zengpeng; Yang, Long-He; Yi, Zhi-Wei; Xie, Chun-Lan; Peng, Guizhen; Luo, Zhu-Hua; Shao, Zongze; Yang, Xian-Wen
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	8
Pages of publication	2307 - 2331
a	8.7254 ± 0.0002 Å
b	9.37661 ± 0.00018 Å
c	22.1794 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1814.6 ± 0.06 Å³
Cell temperature	181 ± 2 K
Ambient diffraction temperature	181 ± 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	0.0341
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.0597
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552611.cif
222133	2019-11-04	cif/ Adding structures of 1552611 via cif-deposit CGI script.	1552611.cif