Crystallography Open Database

Information card for entry 7112577

Preview

Coordinates	7112577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H9 Cl F3 N3 O2
Calculated formula	C16 H9 Cl F3 N3 O2
SMILES	Clc1ccc(c2nonc2NC(=O)c2ccc(C(F)(F)F)cc2)cc1
Title of publication	Biological and computational evaluation of an oxadiazole derivative (MD77) as a new lead for direct STAT3 inhibitors
Authors of publication	Masciocchi, Daniela; Villa, Stefania; Meneghetti, Fiorella; Pedretti, Alessandro; Barlocco, Daniela; Legnani, Laura; Toma, Lucio; Kwon, Byoung-Mog; Nakano, Shintaro; Asai, Akira; Gelain, Arianna
Journal of publication	MedChemComm
Year of publication	2012
Journal volume	3
Journal issue	5
Pages of publication	592
a	11.115 ± 0.003 Å
b	5.008 ± 0.003 Å
c	14.112 ± 0.005 Å
α	90°
β	92.28 ± 0.01°
γ	90°
Cell volume	784.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.2155
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for all reflections included in the refinement	0.0571
Goodness-of-fit parameter for all reflections included in the refinement	0.846
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
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112577.cif
180239	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 7/11/25.	7112577.cif
111092	2014-04-20	cif/ Adding structures of 7112577 via cif-deposit CGI script.	7112577.cif