Crystallography Open Database

Information card for entry 4513878

Preview

Coordinates	4513878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20 N2 O
Calculated formula	C30 H20 N2 O
SMILES	O=c1n2c(nc3ccccc13)cc(c1ccccc1)c(c1ccccc1)c2c1ccccc1
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	9.0933 ± 0.0002 Å
b	20.0387 ± 0.0004 Å
c	23.2417 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4235.05 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4513878.cif
183557	2016-06-17	cif/ Updating files of 4513878, 4513879, 4513880 Original log message: Adding full bibliography for 4513878--4513880.cif.	4513878.cif
182558	2016-05-05	cif/ Adding structures of 4513878 via cif-deposit CGI script.	4513878.cif