Crystallography Open Database

Information card for entry 2238171

Preview

Structure parameters

Chemical name	8β-Ethoxyeremophil-3,7(11)-diene-8α,12;6α,15-diolide
Formula	C17 H20 O5
Calculated formula	C17 H20 O5
SMILES	CCO[C@]12OC(=O)C(=C2[C@H]2[C@]3([C@@H](C1)CCC=C3C(=O)O2)C)C
Title of publication	8β-Ethoxyeremophil-3,7(11)-diene-8α,12;6α,15-diolide
Authors of publication	Fei, Dong-Qing; Dong, Le-Le; Li, Hui-Hong; Zhang, Zhan-Xin
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	7
Pages of publication	o1087
a	8.4925 ± 0.0002 Å
b	13.0302 ± 0.0004 Å
c	14.1381 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1564.51 ± 0.12 Å³
Cell temperature	293.69 ± 0.1 K
Ambient diffraction temperature	293.69 ± 0.1 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	0.0383
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238171.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238171.cif
87418	2013-08-27	cif/ Adding structures of 2238171 via cif-deposit CGI script.	2238171.cif