Crystallography Open Database

Information card for entry 4027680

Preview

Coordinates	4027680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Cl2 Cu F2 N4 O2
Calculated formula	C18 H22 Cl2 Cu F2 N4 O2
SMILES	c1(n(=[O][Cu]([O]=n2c(nc(c3CCCCc23)F)C)(Cl)Cl)c2c(c(F)n1)CCCC2)C
Title of publication	Three-Component Heterocyclization ofgem-Bromofluorocyclopropanes with NOBF4: Access to 4-Fluoropyrimidine N-Oxides
Authors of publication	Kseniya N. Sedenkova; Elena B. Averina; Yuri K. Grishin; Andrei G. Kutateladze; Victor B. Rybakov; Tamara S. Kuznetsova; Nikolay S. Zefirov
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9893 - 9899
a	7.0434 ± 0.0003 Å
b	15.9831 ± 0.0007 Å
c	9.6404 ± 0.0004 Å
α	90°
β	109.773 ± 0.003°
γ	90°
Cell volume	1021.28 ± 0.08 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	7
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	0.1015
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	0.775
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
178455 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027680.cif
81765	2013-04-16	cif/ Adding structures of 4027680 via cif-deposit CGI script.	4027680.cif