Crystallography Open Database

Information card for entry 1513306

Preview

Coordinates	1513306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 O7
Calculated formula	C19 H26 O7
SMILES	O([C@H]1[C@H]2[C@]([C@H](O)C1)([C@H](OC(=O)C)[C@@H]1[C@H](OC(=O)C1=C)C[C@@H]2C)C)C(=O)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	9.3534 ± 0.0007 Å
b	9.3534 ± 0.0007 Å
c	42.209 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3692.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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.	1513306.cif
99222	2014-01-30	cif/ Adding structures of 1513306 via cif-deposit CGI script.	1513306.cif