Crystallography Open Database

Information card for entry 4513880

Preview

Coordinates	4513880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 N2 O
Calculated formula	C26 H20 N2 O
SMILES	O=c1n2c(nc3c1cccc3)cc(c(c2c1ccccc1)CC)c1ccccc1
Title of publication	Merging C‒H Bond Functionalization with Amide Alcoholysis: En Route to 2-Aminopyridines
Authors of publication	Kumar, Dinesh; Vemula, Sandeep R.; Cook, Gregory R.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	6
Pages of publication	3531
a	12.5358 ± 0.0005 Å
b	12.9306 ± 0.0005 Å
c	14.235 ± 0.0006 Å
α	66.91 ± 0.002°
β	68.341 ± 0.003°
γ	69.341 ± 0.002°
Cell volume	1913.41 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0937
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1885
Weighted residual factors for all reflections included in the refinement	0.2035
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183557 (current)	2016-06-17	cif/ Updating files of 4513878, 4513879, 4513880 Original log message: Adding full bibliography for 4513878--4513880.cif.	4513880.cif
182560	2016-05-05	cif/ Adding structures of 4513880 via cif-deposit CGI script.	4513880.cif