Crystallography Open Database

Information card for entry 4109460

Preview

Coordinates	4109460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O3
Calculated formula	C18 H22 N2 O3
SMILES	O=C1OCCN1C(=C\c1ccccc1)/C=C/C(=O)NC(C)(C)C
Title of publication	Studies on the Heck Reaction with Alkenyl Phosphates: Can the 1,2-Migration Be Controlled? Scope and Limitations
Authors of publication	Jean-Philippe Ebran; Anders L. Hansen; Thomas M. Gøgsig; Troels Skrydstrup
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6931 - 6942
a	6.1433 ± 0.0019 Å
b	16.535 ± 0.007 Å
c	18.466 ± 0.008 Å
α	65.844 ± 0.01°
β	86.374 ± 0.015°
γ	89.887 ± 0.018°
Cell volume	1707.5 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1292
Residual factor for significantly intense reflections	0.0934
Weighted residual factors for significantly intense reflections	0.2789
Weighted residual factors for all reflections included in the refinement	0.3042
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation probe	x-ray
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109460.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109460.cif
58234	2012-05-25	cif/ Adding structures of 4109460 via cif-deposit CGI script.	4109460.cif