Crystallography Open Database

Information card for entry 1505218

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Structure parameters

Formula	C15 H16 O5
Calculated formula	C15 H16 O5
SMILES	C1CC=C2[C@]3([C@H](C4=C(C(=O)O[C@]4(C[C@@H]13)O)C)OC2=O)C
Title of publication	Eremophilane-type sesquiterpene derivatives from the roots of Ligularia lapathifolia.
Authors of publication	Fei, Dong-Qing; Li, Shi-Gang; Liu, Chun-Mei; Wu, Gang; Gao, Kun
Journal of publication	Journal of natural products
Year of publication	2007
Journal volume	70
Journal issue	2
Pages of publication	241 - 245
a	7.34 ± 0.002 Å
b	9.715 ± 0.003 Å
c	9.555 ± 0.003 Å
α	90°
β	99.39 ± 0.008°
γ	90°
Cell volume	672.2 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0375
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505218.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505218.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.	1505218.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505218.cif
45428	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505218 via cif-deposit CGI script.	1505218.cif