Crystallography Open Database

Information card for entry 7113087

Preview

Coordinates	7113087.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	md30
Formula	C11 H11 N3 O2
Calculated formula	C11 H11 N3 O2
SMILES	o1nc(c(n1)NC(=O)Cc1ccccc1)C
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	6.619 ± 0.002 Å
b	20.54 ± 0.003 Å
c	8.364 ± 0.005 Å
α	90°
β	103.72 ± 0.03°
γ	90°
Cell volume	1104.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	7113087.cif
112398	2014-05-01	cif/ Adding structures of 7113086, 7113087, 7113088 via cif-deposit CGI script.	7113087.cif