Crystallography Open Database

Information card for entry 7113086

Preview

Coordinates	7113086.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	avs-0288
Formula	C16 H10 Cl F3 N4 O2
Calculated formula	C16 H10 Cl F3 N4 O2
SMILES	Clc1ccc(c2nonc2NC(=O)Nc2ccc(cc2)C(F)(F)F)cc1
Title of publication	Synthesis, modeling, and crystallographic study of 3,4-disubstituted-1,2,5-oxadiazoles and evaluation of their ability to decrease STAT3 activity
Authors of publication	Shin, Dae-Seop; Masciocchi, Daniela; Gelain, Arianna; Villa, Stefania; Barlocco, Daniela; Meneghetti, Fiorella; Pedretti, Alessandro; Han, Young-Min; Han, Dong Cho; Kwon, Byoung-Mog; Legnani, Laura; Toma, Lucio
Journal of publication	MedChemComm
Year of publication	2010
Journal volume	1
Journal issue	2
Pages of publication	156
a	9.064 ± 0.003 Å
b	14.5 ± 0.003 Å
c	12.384 ± 0.003 Å
α	90°
β	99.57 ± 0.01°
γ	90°
Cell volume	1605 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1771
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.123
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113086.cif
112398	2014-05-01	cif/ Adding structures of 7113086, 7113087, 7113088 via cif-deposit CGI script.	7113086.cif