Crystallography Open Database

Information card for entry 1501814

Preview

Coordinates	1501814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 O7
Calculated formula	C22 H34 O7
SMILES	CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)C(=O)[C@@H]([C@H]([C@@]12CC[C@@]2(O1)COC(C2)O)C)O)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	11.3687 ± 0.0009 Å
b	11.7108 ± 0.0009 Å
c	15.5053 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2064.3 ± 0.3 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 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	0.0315
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1501814.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501814.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501814.cif
35168	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501814 via cif-deposit CGI script.	1501814.cif