Crystallography Open Database

Information card for entry 4036308

Preview

Coordinates	4036308.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-Oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl(phenyl)metha-none
Formula	C13 H13 N O2
Calculated formula	C13 H13 N O2
SMILES	O1N(C(=O)c2ccccc2)[C@H]2C=C[C@@H]1CC2.O1N(C(=O)c2ccccc2)[C@@H]2C=C[C@H]1CC2
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	9.0358 ± 0.0009 Å
b	10.3716 ± 0.0013 Å
c	11.8962 ± 0.0014 Å
α	90°
β	108.091 ± 0.01°
γ	90°
Cell volume	1059.7 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1317
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.	4036308.cif