Crystallography Open Database

Information card for entry 1501813

Preview

Coordinates	1501813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 O7
Calculated formula	C22 H34 O7
SMILES	O=C1[C@H]2C([C@H](OC(=O)C)CC[C@@]2([C@]2(O[C@@]3(CC2)C[C@H](OC3)O)[C@@H]([C@H]1O)C)C)(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	11.373 ± 0.003 Å
b	11.703 ± 0.002 Å
c	15.508 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2064.1 ± 0.8 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	0.075
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1501813.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501813.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501813.cif
35167	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501813 via cif-deposit CGI script.	1501813.cif