Crystallography Open Database

Information card for entry 1516883

Preview

Coordinates	1516883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 I O2
Calculated formula	C14 H13 I O2
SMILES	c1(ccc(cc1)COc1ccc(cc1)OC)I
Title of publication	Radioiodinated Benzyloxybenzene Derivatives: A Class of Flexible Ligands Target to β-Amyloid Plaques in Alzheimer's Brains.
Authors of publication	Yang, Yanping; Cui, Mengchao; Zhang, Xiaoyang; Dai, Jiapei; Zhang, Zhiyong; Lin, Chunping; Guo, Yuzhi; Liu, Boli
Journal of publication	Journal of medicinal chemistry
Year of publication	2014
Journal volume	57
Journal issue	14
Pages of publication	6030 - 6042
a	6.1079 ± 0.0012 Å
b	7.2239 ± 0.0014 Å
c	28.327 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1249.9 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.0494
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1516883.cif
121295	2014-08-05	cif/ Updating files of 1516882, 1516883 Original log message: Adding full bibliography for 1516882--1516883.cif.	1516883.cif
119591	2014-07-08	cif/ Adding structures of 1516883 via cif-deposit CGI script.	1516883.cif