Crystallography Open Database

Information card for entry 1516596

Preview

Coordinates	1516596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 O6
Calculated formula	C19 H26 O6
SMILES	OC[C@]12C[C@H]3O[C@]42C[C@]2(OC1=O)[C@H](O)CC[C@@H]([C@]2([C@@H](C4=C3C)O)C)C
Title of publication	Eremophilane-Type Sesquiterpenoids with Diverse Skeletons from Ligularia sagitta.
Authors of publication	Chen, Jian-Jun; Chen, Chao-Jun; Yao, Xiao-Jun; Jin, Xiao-Jie; Gao, Kun
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	6
Pages of publication	1329 - 1335
a	9.1403 ± 0.0002 Å
b	12.3986 ± 0.0003 Å
c	15.0582 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1706.5 ± 0.07 Å³
Cell temperature	292.11 ± 0.1 K
Ambient diffraction temperature	292.11 ± 0.1 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	0.035
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.5418 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.	1516596.cif
119168	2014-07-05	cif/ Updating files of 1516596 Original log message: Adding full bibliography for 1516596.cif.	1516596.cif
116391	2014-06-11	cif/ Adding structures of 1516596 via cif-deposit CGI script.	1516596.cif