Crystallography Open Database

Information card for entry 1504462

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Structure parameters

Formula	C15 H26 O2
Calculated formula	C15 H26 O2
SMILES	O[C@]1([C@@H](O)C[C@H]([C@H]2[C@@H]1C=C(CC2)C)C)C(C)C
Title of publication	Cadinane sesquiterpenes from the leaves of Eupatorium adenophorum.
Authors of publication	He, Lan; Hou, Jing; Gan, Maoluo; Shi, Jiangong; Chantrapromma, Suchada; Fun, Hoong-Kun; Williams, Ian D.; Sung, Herman H.-Y.
Journal of publication	Journal of natural products
Year of publication	2008
Journal volume	71
Journal issue	8
Pages of publication	1485 - 1488
a	5.5585 ± 0.0001 Å
b	14.6312 ± 0.0002 Å
c	17.8717 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1453.46 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0302
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	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.	1504462.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.	1504462.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504462.cif
42081	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504462 via cif-deposit CGI script.	1504462.cif