Crystallography Open Database

Information card for entry 1502798

Preview

Coordinates	1502798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O2
Calculated formula	C20 H30 O2
SMILES	O1[C@H]2CCC(=CC[C@@]3([C@@H](CC[C@]12C)C(=CC3=O)C(C)C)C)C
Title of publication	Dolabellane-type diterpenoids with antiprotozoan activity from a southwestern Caribbean gorgonian octocoral of the genus Eunicea.
Authors of publication	Wei, Xiaomei; Rodríguez, Abimael D; Baran, Peter; Raptis, Raphael G.
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	5
Pages of publication	925 - 934
a	11.1485 ± 0.0015 Å
b	21.716 ± 0.003 Å
c	7.59 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1837.5 ± 0.4 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
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.	1502798.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502798.cif
36758	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502798 via cif-deposit CGI script.	1502798.cif