Crystallography Open Database

Information card for entry 1511842

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Structure parameters

Formula	C15 H22 O4
Calculated formula	C15 H22 O4
SMILES	[C@@H]12C[C@]3(C[C@H](CC(=C)[C@@H]3C[C@@H]1[C@@](C(=O)O2)(C)O)O)C
Title of publication	Structural Investigation and Biological Activity of Sesquiterpene Lactones from the Traditional Chinese HerbInula racemosa
Authors of publication	Ma, Yan-Yan; Zhao, Deng-Gao; Gao, Kun
Journal of publication	Journal of Natural Products
Year of publication	2013
Journal volume	76
Journal issue	4
Pages of publication	564
a	6.155 ± 0.008 Å
b	11.287 ± 0.015 Å
c	9.836 ± 0.013 Å
α	90°
β	96.098 ± 0.014°
γ	90°
Cell volume	679.5 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0741
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1511842.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511842.cif
85740	2013-05-07	cif/ Adding structures of 1511842 via cif-deposit CGI script.	1511842.cif