Crystallography Open Database

Information card for entry 1552665

Preview

Structure parameters

Formula	C20 H26 O6
Calculated formula	C20 H26 O6
SMILES	[C@H]12[C@@H]3[C@@](C(=C)C[C@@H]([C@H]2C(=C)C(=O)O1)OC(=O)CC(C)C)(O)C[C@H]1O[C@@]31C
Title of publication	Sesquiterpene Lactones from Artemisia argyi: Absolute Configuration and Immunosuppressant Activity.
Authors of publication	Reinhardt, Jakob K.; Klemd, Amy M.; Danton, Ombeline; De Mieri, Maria; Smieško, Martin; Huber, Roman; Bürgi, Thomas; Gründemann, Carsten; Hamburger, Matthias
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	6
Pages of publication	1424 - 1433
a	9.1487 ± 0.0007 Å
b	10.3308 ± 0.0007 Å
c	20.0261 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1892.7 ± 0.2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0477
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for all reflections	0.0499
Weighted residual factors for significantly intense reflections	0.0496
Weighted residual factors for all reflections included in the refinement	0.0495
Goodness-of-fit parameter for all reflections included in the refinement	1.0832
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1552665.cif
222190	2019-11-04	cif/ Adding structures of 1552665 via cif-deposit CGI script.	1552665.cif