Crystallography Open Database

Information card for entry 4036310

Preview

Coordinates	4036310.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4,5-Dimethyl-3,6-dihydro-2H-1,2-oxazin-2-yl)(pyridin-2-yl)methanone
Formula	C12 H14 N2 O2
Calculated formula	C12 H14 N2 O2
SMILES	O1N(CC(=C(C1)C)C)C(=O)c1ncccc1
Title of publication	An Experimental and Computational Approach to Understanding the Reactions of Acyl Nitroso Compounds in [4 + 2] Cycloadditions.
Authors of publication	Chaiyaveij, Duangduan; Batsanov, Andrei S.; Fox, Mark A.; Marder, Todd B.; Whiting, Andrew
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	19
Pages of publication	9518 - 9534
a	7.7458 ± 0.0006 Å
b	8.3388 ± 0.0006 Å
c	9.2703 ± 0.0007 Å
α	77.293 ± 0.003°
β	68.194 ± 0.003°
γ	84.734 ± 0.003°
Cell volume	542.28 ± 0.07 Å³
Cell temperature	156 K
Ambient diffraction temperature	156 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	0.0607
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234529 (current)	2019-11-23	cif/ Adding structures of 4036301, 4036302, 4036303, 4036304, 4036305, 4036306, 4036307, 4036308, 4036309, 4036310, 4036311 via cif-deposit CGI script.	4036310.cif