Crystallography Open Database

Information card for entry 4028147

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Structure parameters

Formula	C14 H12 Cl N O
Calculated formula	C14 H12 Cl N O
SMILES	Clc1ccc(/C(=N\OC)c2ccccc2)cc1
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	16.783 ± 0.002 Å
b	16.484 ± 0.003 Å
c	8.9999 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2489.8 ± 0.6 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	5
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	0.0359
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028147.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4028147.cif
94202	2014-01-22	cif/ Adding structures of 4028147 via cif-deposit CGI script.	4028147.cif