Crystallography Open Database

Information card for entry 7155051

Preview

Coordinates	7155051.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 N2 O6
Calculated formula	C14 H18 N2 O6
SMILES	N1=C([C@@H](C[C@H](O1)OCC)c1ccc(OC)cc1)CON(=O)=O.N1=C([C@H](C[C@@H](O1)OCC)c1ccc(OC)cc1)CON(=O)=O
Title of publication	Metal-assisted addition of a nitrate anion to bis(oxy)enamines. A general approach to the synthesis of α-nitroxy-oxime derivatives from nitronates.
Authors of publication	Naumovich, Yana A.; Buckland, Victoria Emily; Sen'ko, Dmitry A.; Nelyubina, Yulia V.; Khoroshutina, Yulia A.; Sukhorukov, Alexey Yu; Ioffe, Sema L.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	16
Pages of publication	3963 - 3974
a	5.1957 ± 0.0004 Å
b	12.039 ± 0.0009 Å
c	12.8927 ± 0.001 Å
α	112.826 ± 0.002°
β	90.743 ± 0.002°
γ	102.195 ± 0.002°
Cell volume	722.48 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
182788 (current)	2016-05-06	cif/ Updating files of 7155051 Original log message: Adding full bibliography for 7155051.cif.	7155051.cif
180611	2016-03-30	cif/ Adding structures of 7155051 via cif-deposit CGI script.	7155051.cif