Crystallography Open Database

Information card for entry 1552697

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Structure parameters

Formula	C20 H30 O3
Calculated formula	C20 H30 O3
SMILES	[C@]12(C[C@H]3[C@@](C[C@H](/C=C(/CC[C@H]1C(=CC2=O)C(C)C)C)O)(C)O3)C
Title of publication	Antimicrobial Dolabellanes and Atranones from a Marine-Derived Strain of the Toxigenic Fungus <i>Stachybotrys chartarum</i>.
Authors of publication	Yang, Beiye; He, Yan; Lin, Shuang; Zhang, Jinwen; Li, Huaqiang; Wang, Jianping; Hu, Zhengxi; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	7
Pages of publication	1923 - 1929
a	8.03171 ± 0.0001 Å
b	9.21545 ± 0.0001 Å
c	24.1141 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1784.82 ± 0.03 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0256
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
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.	1552697.cif
222222	2019-11-04	cif/ Adding structures of 1552697 via cif-deposit CGI script.	1552697.cif