Crystallography Open Database

Information card for entry 1501812

Preview

Coordinates	1501812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 O6
Calculated formula	C22 H32 O6
SMILES	CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)[C@H](O)C(=O)[C@H]([C@@]12CC[C@@]2(O1)C=COC2)C)C
Title of publication	Labdane diterpenoids from Leonurus sibiricus.
Authors of publication	Wu, Hankui; Fronczek, Frank R.; Ferreira, Daneel; Burandt, Jr, Charles L; Zjawiony, Jordan K.
Journal of publication	Journal of natural products
Year of publication	2011
Journal volume	74
Journal issue	4
Pages of publication	831 - 836
a	12.1972 ± 0.001 Å
b	8.9304 ± 0.0005 Å
c	18.0154 ± 0.0014 Å
α	90°
β	90.176 ± 0.005°
γ	90°
Cell volume	1962.3 ± 0.2 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 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	0.0282
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1501812.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501812.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501812.cif
35166	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501812 via cif-deposit CGI script.	1501812.cif