Crystallography Open Database

Information card for entry 1512274

Preview

Coordinates	1512274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O3
Calculated formula	C20 H30 O3
SMILES	[C@H]1(CCC([C@H]2C[C@@H](C3=C([C@]12C)CC[C@@](C3=O)(C=C)C)O)(C)C)O
Title of publication	Highly Oxygenated ent-Pimarane-Type Diterpenoids from the Chinese Liverwort Pedinophyllum interruptum and Their Allelopathic Activities.
Authors of publication	Liu, Na; Li, Rui-Juan; Wang, Xiao-Ning; Zhu, Rong-Xiu; Wang, Lei; Lin, Zhao-Min; Zhao, Yu; Lou, Hong-Xiang
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	9
Pages of publication	1647 - 1653
a	8.9471 ± 0.0005 Å
b	19.6621 ± 0.0008 Å
c	20.863 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3670.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1714
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.192
Weighted residual factors for all reflections included in the refinement	0.2431
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	1512274.cif
89056	2013-10-09	cif/ Adding structures of 1512274 via cif-deposit CGI script.	1512274.cif