Crystallography Open Database

Information card for entry 4515126

Preview

Coordinates	4515126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N3 O3
Calculated formula	C21 H17 N3 O3
SMILES	O=N(=O)c1c(nc2c(C(=O)c3c2cccc3)c1)NCCc1ccc(cc1)C
Title of publication	Three-Component Cascade Reaction of 1,1-Enediamines, <i>N</i>,<i>N</i>-Dimethylformamide Dimethyl Acetal, and 1,3-Dicarbonyl Compounds: Selective Synthesis of Diverse 2-Aminopyridine Derivatives.
Authors of publication	Zi, Quan-Xing; Yan, Sheng-Jiao; Yang, Chang-Long; Li, Kun; Lin, Jun
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	2
Pages of publication	2863 - 2873
a	26.9468 ± 0.0005 Å
b	5.1107 ± 0.0009 Å
c	26.9471 ± 0.0005 Å
α	90°
β	104.23 ± 0.01°
γ	90°
Cell volume	3597.2 ± 0.7 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1615
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
220240 (current)	2019-10-28	cif/ Adding structures of 4515126 via cif-deposit CGI script.	4515126.cif