Crystallography Open Database

Information card for entry 7053560

Preview

Coordinates	7053560.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(E)-5-(4-Methylpyridin-2-yl)-2-phenyl-3-(phenylimino)-1,2,5- oxadiazinan-4-one
Chemical name	(E)-5-(4-Methylpyridin-2-yl)-2-phenyl-3-(phenylimino)-1,2,5-oxadiazinan-4-one
Formula	C21 H18 N4 O2
Calculated formula	C21 H18 N4 O2
Title of publication	Mechanisms of reactions conducted on α-amido-α-aminonitrones, determined based on the structures of their crystalline products and DFT calculations
Authors of publication	Trzewik, Bartosz; Seidler, Tomasz; Brocławik, Ewa; Stadnicka, Katarzyna
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	10
Pages of publication	2220
a	10.3512 ± 0.0003 Å
b	10.5145 ± 0.0003 Å
c	10.8469 ± 0.0004 Å
α	116.607 ± 0.002°
β	115.147 ± 0.002°
γ	94.549 ± 0.002°
Cell volume	900.91 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0705
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
180089 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/35.	7053560.cif
93719	2014-01-13	cif/ Adding structures of 7053560, 7053561, 7053562, 7053563 via cif-deposit CGI script.	7053560.cif