Crystallography Open Database

Information card for entry 7218590

Preview

Coordinates	7218590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Cl N5
Calculated formula	C20 H16 Cl N5
SMILES	Clc1ccc(cc1)C1C(=C(N)N(Cc2ccccc2)C(=C1C#N)N)C#N
Title of publication	Synthesis of fully-substituted pyridines and dihydropyridines in a highly chemoselective manner utilizing a multicomponent reaction (MCR) strategy
Authors of publication	Sarkar, Satavisha; Das, Deb K.; Khan, Abu T.
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	96
Pages of publication	53752
a	12.968 ± 0.002 Å
b	10.2902 ± 0.0018 Å
c	13.385 ± 0.002 Å
α	90°
β	98.889 ± 0.012°
γ	90°
Cell volume	1764.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1914
Residual factor for significantly intense reflections	0.1537
Weighted residual factors for significantly intense reflections	0.3668
Weighted residual factors for all reflections included in the refinement	0.3821
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
180516 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85.	7218590.cif
125836	2014-10-25	cif/ Adding structures of 7218589, 7218590 via cif-deposit CGI script.	7218590.cif