Crystallography Open Database

Information card for entry 4515125

Preview

Coordinates	4515125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Cl N3 O3
Calculated formula	C18 H18 Cl N3 O3
SMILES	Clc1ccc(CNc2nc3c(cc2N(=O)=O)C(=O)CC(C3)(C)C)cc1
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	6.2644 ± 0.0009 Å
b	9.8335 ± 0.0014 Å
c	27.698 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1706.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0553
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
220239 (current)	2019-10-28	cif/ Adding structures of 4515125 via cif-deposit CGI script.	4515125.cif