Crystallography Open Database

Information card for entry 1503679

Preview

Coordinates	1503679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H36 O4
Calculated formula	C20 H36 O4
SMILES	[C@@H]1(O)CCC([C@@H]2CC[C@]3(O[C@](C[C@@H]([C@@H]3[C@@]12C)O)(C=C)C)C)(C)C.O
Title of publication	Antibacterial diterpenes from Plectranthus ernstii.
Authors of publication	Stavri, Michael; Paton, Alan; Skelton, Brian W.; Gibbons, Simon
Journal of publication	Journal of natural products
Year of publication	2009
Journal volume	72
Journal issue	6
Pages of publication	1191 - 1194
a	6.8213 ± 0.0001 Å
b	12.964 ± 0.0001 Å
c	11.3897 ± 0.0001 Å
α	90°
β	104.69 ± 0.001°
γ	90°
Cell volume	974.283 ± 0.019 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0301
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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.	1503679.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503679.cif
38977	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503679 via cif-deposit CGI script.	1503679.cif