Crystallography Open Database

Information card for entry 1559310

Preview

Coordinates	1559310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O7
Calculated formula	C20 H30 O7
SMILES	O(C(=O)[C@@H](CC)C)[C@H]1[C@@](O)(C[C@@H]2O[C@](O)(C[C@H]3C(=C)C(=O)O[C@H]13)[C@@H](C2)C)C
Title of publication	Cytotoxic Germacranolides from the Whole Plant of Carpesium minus
Authors of publication	Zhu, Li; Liu, Xiao-Qin; Lin, Yao-Lan; Wang, Wen-Li; Luo, Jian-Guang; Kong, Ling-Yi
Journal of publication	Journal of Natural Products
Year of publication	2020
a	10.5956 ± 0.0004 Å
b	11.0155 ± 0.0004 Å
c	17.0375 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1988.55 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0378
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
258273 (current)	2020-10-10	cif/ Adding structures of 1559310 via cif-deposit CGI script.	1559310.cif