Crystallography Open Database

Information card for entry 1543358

Preview

Coordinates	1543358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 O4
Calculated formula	C15 H24 O4
SMILES	OCC1=CC(=O)C=C(C)[C@]21C[C@H](C(O)(C)C)CC2.O
Title of publication	Bioactive Sesquiterpenoid and Polyacetylene Glycosides from Atractylodes lancea.
Authors of publication	Xu, Kuo; Jiang, Jian-Shuang; Feng, Zi-Ming; Yang, Ya-Nan; Li, Li; Zang, Cai-Xia; Zhang, Pei-Cheng
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	6
Pages of publication	1567 - 1575
a	6.677 ± 0.0003 Å
b	14.801 ± 0.0008 Å
c	15.5028 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1532.08 ± 0.13 Å³
Cell temperature	119.2 K
Ambient diffraction temperature	119.2 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	0.0452
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184935 (current)	2016-08-05	cif/ Updating files of 1543358 Original log message: Adding full bibliography for 1543358.cif.	1543358.cif
183105	2016-05-28	cif/ Adding structures of 1543358 via cif-deposit CGI script.	1543358.cif