Crystallography Open Database

Information card for entry 1516882

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Structure parameters

Formula	C14 H13 I O2
Calculated formula	C14 H13 I O2
SMILES	c1(ccc(cc1)COc1ccccc1OC)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	7.8201 ± 0.0006 Å
b	15.7081 ± 0.0011 Å
c	21.1791 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2601.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.02
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0396
Weighted residual factors for all reflections included in the refinement	0.0408
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516882.cif
176729	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.	1516882.cif
121295	2014-08-05	cif/ Updating files of 1516882, 1516883 Original log message: Adding full bibliography for 1516882--1516883.cif.	1516882.cif
119590	2014-07-08	cif/ Adding structures of 1516882 via cif-deposit CGI script.	1516882.cif