Crystallography Open Database

Information card for entry 4030649

Preview

Coordinates	4030649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 N3 O5
Calculated formula	C17 H21 N3 O5
SMILES	n1c(n(c(c1N(=O)=O)c1c(cc(OC)c(OC)c1)C=O)CCCC)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	14.4847 ± 0.0004 Å
b	14.2985 ± 0.0004 Å
c	16.2284 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3361.06 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0974
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	4030649.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.	4030649.cif
131665	2015-02-11	cif/ Adding structures of 4030649 via cif-deposit CGI script.	4030649.cif