Crystallography Open Database

Information card for entry 1559395

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Structure parameters

Formula	C20 H28 O3
Calculated formula	C20 H28 O3
SMILES	O=C1C=C[C@@H]([C@@]23[C@@H](CC[C@@]12C)[C@H]1[C@@](C3)(CC[C@]1(C)C(=O)O)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	8.42344 ± 0.00005 Å
b	13.02017 ± 0.00008 Å
c	15.78803 ± 0.0001 Å
α	90°
β	92.1346 ± 0.0006°
γ	90°
Cell volume	1730.34 ± 0.018 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 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	0.0269
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	1559395.cif
258564	2020-10-23	cif/ Adding structures of 1559395 via cif-deposit CGI script.	1559395.cif