Crystallography Open Database

Information card for entry 4514919

Preview

Coordinates	4514919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 F3 N4
Calculated formula	C21 H17 F3 N4
SMILES	c1cc(cc(NC(c2cnc3c(cccn23)C)c2ccccc2)n1)C(F)(F)F
Title of publication	Highly Regioselective, Acid-Catalyzed, Three-Component Cascade Reaction for the Synthesis of 2-aminopyridine-Decorated Imidazo[1,2- a]pyridine.
Authors of publication	He, Qiu-Xing; Liang, Yao-Feng; Xu, Chang; Yao, Xiao-Kun; Cao, Hua; Yao, Hua-Gang
Journal of publication	ACS combinatorial science
Year of publication	2019
Journal volume	21
Journal issue	3
Pages of publication	149 - 153
a	8.9672 ± 0.0003 Å
b	13.9684 ± 0.0005 Å
c	14.9369 ± 0.0005 Å
α	90.013 ± 0.002°
β	90.036 ± 0.002°
γ	96.329 ± 0.002°
Cell volume	1859.55 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0909
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.2269
Weighted residual factors for all reflections included in the refinement	0.2454
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
220080 (current)	2019-10-28	cif/ Adding structures of 4514919 via cif-deposit CGI script.	4514919.cif