Crystallography Open Database

Information card for entry 4036305

Preview

Coordinates	4036305.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-Phenyl-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxamide
Formula	C13 H14 N2 O2
Calculated formula	C13 H14 N2 O2
SMILES	O1N(C(=O)Nc2ccccc2)[C@H]2CC[C@@H]1C=C2.O1N(C(=O)Nc2ccccc2)[C@@H]2CC[C@H]1C=C2
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	10.0933 ± 0.0006 Å
b	8.9883 ± 0.0005 Å
c	12.7337 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1155.22 ± 0.12 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	4036305.cif