Crystallography Open Database

Information card for entry 1504461

Preview

Coordinates	1504461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 O6
Calculated formula	C30 H34 O6
SMILES	O=C1O[C@@]2(C[C@H]([C@H]3[C@H](C=C(C(=O)C3)C)[C@@H]2[C@@H]1C)C)[C@@]12OC(=O)[C@H]([C@H]2[C@H]2C=C(C(=O)C[C@H]2[C@@H](C1)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	7.817 ± 0.001 Å
b	12.2016 ± 0.0001 Å
c	26.9623 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2571.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0285
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
176729 (current)	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.	1504461.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504461.cif
42080	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504461 via cif-deposit CGI script.	1504461.cif