Crystallography Open Database

Information card for entry 7218589

Preview

Coordinates	7218589.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 N5 O S
Calculated formula	C21 H25 N5 O S
SMILES	c1(c(c(c(C#N)c(n1)N)c1ccccc1)C#N)NC1CCCCC1.S(C)(C)=O
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	8.5845 ± 0.0003 Å
b	10.8223 ± 0.0003 Å
c	12.5073 ± 0.0004 Å
α	84.207 ± 0.002°
β	72.287 ± 0.002°
γ	75.18 ± 0.002°
Cell volume	1069.73 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.2353
Weighted residual factors for all reflections included in the refinement	0.2513
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	7218589.cif
125836	2014-10-25	cif/ Adding structures of 7218589, 7218590 via cif-deposit CGI script.	7218589.cif