Crystallography Open Database

Information card for entry 4028151

Preview

Coordinates	4028151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N O2
Calculated formula	C13 H15 N O2
SMILES	O(/N=C(c1ccccc1)\C#CC(O)(C)C)C
Title of publication	Stereospecific Suzuki, Sonogashira, and Negishi Coupling Reactions of N-Alkoxyimidoyl Iodides and Bromides
Authors of publication	Debra D. Dolliver; Bijay T. Bhattarai; Arjun Pandey; Megan L. Lanier; Amber S. Bordelon; Sarju Adhikari; Jordan A. Dinser; Patrick F. Flowers; Veronica S. Wills; Caroline L. Schneider; Kevin H. Shaughnessy; Jane N. Moore; Steven M. Raders; Timothy S. Snowden; Artie S. McKim; Frank R. Fronczek
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3676 - 3687
a	6.063 ± 0.002 Å
b	25.888 ± 0.009 Å
c	23.133 ± 0.007 Å
α	90°
β	95.663 ± 0.01°
γ	90°
Cell volume	3613 ± 2 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 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	0.1132
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178460 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/81.	4028151.cif
94206	2014-01-22	cif/ Adding structures of 4028151 via cif-deposit CGI script.	4028151.cif