Crystallography Open Database

Information card for entry 1513305

Preview

Coordinates	1513305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 O3
Calculated formula	C15 H22 O3
SMILES	O[C@H]1CC[C@H]([C@@]2(C[C@H](CC[C@@]12O)C1=CC1=O)C)C
Title of publication	Sesquiterpenoids fromInula lineariifoliaInhibit Nitric Oxide Production
Authors of publication	Nie, Li-Yue; Qin, Jiang-Jiang; Huang, Ying; Yan, Lan; Liu, Yu-Bo; Pan, Yue-Xing; Jin, Hui-Zi; Zhang, Wei-Dong
Journal of publication	Journal of Natural Products
Year of publication	2010
Journal volume	73
Journal issue	6
Pages of publication	1117 - 1120
a	7.6657 ± 0.0009 Å
b	10.1466 ± 0.0012 Å
c	9.1327 ± 0.0011 Å
α	90°
β	111.211 ± 0.002°
γ	90°
Cell volume	662.23 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71073 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.	1513305.cif
99221	2014-01-30	cif/ Adding structures of 1513305 via cif-deposit CGI script.	1513305.cif