Crystallography Open Database

Information card for entry 4028149

Preview

Coordinates	4028149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 N2 O3
Calculated formula	C14 H12 N2 O3
SMILES	O(/N=C(c1cc(N(=O)=O)ccc1)\c1ccccc1)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	8.8582 ± 0.0016 Å
b	8.4797 ± 0.0015 Å
c	32.907 ± 0.006 Å
α	90°
β	90.782 ± 0.003°
γ	90°
Cell volume	2471.6 ± 0.8 Å³
Cell temperature	180 ± 0.5 K
Ambient diffraction temperature	180 ± 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	0.1094
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4028149.cif
94204	2014-01-22	cif/ Adding structures of 4028149 via cif-deposit CGI script.	4028149.cif