Crystallography Open Database

Information card for entry 4513879

Preview

Coordinates	4513879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H23 F3 N2 O4
Calculated formula	C33 H23 F3 N2 O4
SMILES	FC(F)(F)COC(=O)c1c(Nc2nc(c(c(c2)c2cc3OCOc3cc2)c2ccccc2)c2ccccc2)cccc1
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	21.6794 ± 0.0008 Å
b	5.8892 ± 0.0002 Å
c	20.8559 ± 0.0007 Å
α	90°
β	98.889 ± 0.002°
γ	90°
Cell volume	2630.78 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	5
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	0.0646
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4513879.cif
182559	2016-05-05	cif/ Adding structures of 4513879 via cif-deposit CGI script.	4513879.cif