Crystallography Open Database

Information card for entry 4030648

Preview

Coordinates	4030648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N3 O2
Calculated formula	C12 H11 N3 O2
SMILES	n12c(nc(N(=O)=O)c1c1c(CC2)cccc1)C
Title of publication	Transition-metal-catalyzed arylation of nitroimidazoles and further transformations of manipulable nitro group.
Authors of publication	Iaroshenko, Viktor O.; Gevorgyan, Ashot; Mkrtchyan, Satenik; Arakelyan, Knar; Grigoryan, Tatevik; Yedoyan, Julietta; Villinger, Alexander; Langer, Peter
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	4
Pages of publication	2103 - 2119
a	15.7337 ± 0.0007 Å
b	7.0498 ± 0.0004 Å
c	9.911 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1099.32 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0822
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
178485 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06.	4030648.cif
132923	2015-03-04	cif/ Updating files of 4030648, 4030649, 4030650, 4030651, 4030652, 4030653, 4030654, 4030655 Original log message: Adding full bibliography for 4030648--4030655.cif.	4030648.cif
131664	2015-02-11	cif/ Adding structures of 4030648 via cif-deposit CGI script.	4030648.cif