Crystallography Open Database

Information card for entry 1552666

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Structure parameters

Formula	C17 H20 O5
Calculated formula	C17 H20 O5
SMILES	O1[C@@H]2[C@@H]3C(=C(C)C[C@@H]([C@H]2C(=C)C1=O)OC(=O)C)C[C@@H]1[C@]3(O1)C
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	19.8206 ± 0.0004 Å
b	9.5646 ± 0.0002 Å
c	8.439 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1599.83 ± 0.06 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for all reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0295
Weighted residual factors for all reflections included in the refinement	0.0294
Goodness-of-fit parameter for all reflections included in the refinement	1.1151
Diffraction radiation wavelength	1.34143 Å
Diffraction radiation type	GaKα
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.	1552666.cif
222191	2019-11-04	cif/ Adding structures of 1552666 via cif-deposit CGI script.	1552666.cif