Crystallography Open Database

Information card for entry 1512273

Preview

Coordinates	1512273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O3
Calculated formula	C20 H30 O3
SMILES	C=C[C@@]1(C)CC[C@@]2(C(=CC[C@H]3[C@@]2(C)[C@@H](CCC3(C)C)O)C1=O)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	7.9551 ± 0.0002 Å
b	11.0331 ± 0.0003 Å
c	21.0769 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1849.91 ± 0.1 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	0.1006
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
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.	1512273.cif
89055	2013-10-09	cif/ Adding structures of 1512273 via cif-deposit CGI script.	1512273.cif