Crystallography Open Database

Information card for entry 4037832

Preview

Coordinates	4037832.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-Phenyl-2-(pyridin-2-yl)benzamide
Formula	C18 H14 N2 O
Calculated formula	C18 H14 N2 O
SMILES	O=C(Nc1ccccc1)c1c(cccc1)c1ncccc1
Title of publication	Identification of the Side Products That Diminish the Yields of the Monoamidated Product in Metal-Catalyzed C‒H Amidation of 2-Phenylpyridine with Arylisocyanates
Authors of publication	McKay, Alasdair I.; Altalhi, Weam A. O.; McInnes, Lachlan E.; Czyz, Milena L.; Canty, Allan J.; Donnelly, Paul S.; O’Hair, Richard A. J.
Journal of publication	The Journal of Organic Chemistry
Year of publication	2020
a	8.3094 ± 0.0003 Å
b	10.6542 ± 0.0003 Å
c	16.6643 ± 0.0003 Å
α	102.728 ± 0.0019°
β	90.133 ± 0.002°
γ	102.615 ± 0.003°
Cell volume	1402.33 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0539
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
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
247160 (current)	2020-01-24	cif/ Adding structures of 4037832, 4037833 via cif-deposit CGI script.	4037832.cif