Crystallography Open Database

Information card for entry 2234380

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Structure parameters

Chemical name	5α-Hydroxyeudesm-4(15),11(13)-dien-8β,12-olide
Formula	C15 H20 O3
Calculated formula	C15 H20 O3
SMILES	[C@@H]12C[C@]3(CCCC(=C)[C@@]3(C[C@@H]1C(=C)C(=O)O2)O)C
Title of publication	5α-Hydroxyeudesm-4(15),11(13)-dien-8β,12-olide
Authors of publication	Gao, Xue; Chen, Gang
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	4
Pages of publication	o1208
a	7.893 ± 0.002 Å
b	7.034 ± 0.002 Å
c	12.166 ± 0.004 Å
α	90°
β	101.154 ± 0.003°
γ	90°
Cell volume	662.7 ± 0.3 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	0.0427
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
201979 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2234380.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.	2234380.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2234380.cif
55653	2012-05-05	cif/ Adding structures of 2234380 via cif-deposit CGI script.	2234380.cif