Crystallography Open Database

Information card for entry 1559396

Preview

Structure parameters

Formula	C20 H28 O4
Calculated formula	C20 H28 O4
SMILES	O=C(O)[C@@]1([C@H]2[C@H]3[C@]4([C@@](C(=O)[C@H]5O[C@H]5[C@@H]4C)(C)CC3)C[C@]2(CC1)C)C
Title of publication	Bioassay-Directed Isolation of Antibacterial Metabolites from an Arthropod-Derived Penicillium chrysogenum
Authors of publication	Zhang, Sitian; He, Yan; Li, Fengli; Lin, Shuang; Yang, Beiye; Mo, Shuyuan; Li, Huaqiang; Wang, Jianping; Qi, Changxing; Hu, Zhengxi; Zhang, Yonghui
Journal of publication	Journal of Natural Products
Year of publication	2020
a	8.4465 ± 0.0002 Å
b	13.0493 ± 0.0004 Å
c	15.8066 ± 0.0005 Å
α	90°
β	91.564 ± 0.001°
γ	90°
Cell volume	1741.57 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
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.	1559396.cif
258565	2020-10-23	cif/ Adding structures of 1559396 via cif-deposit CGI script.	1559396.cif