Crystallography Open Database

Information card for entry 7219618

7219617 << 7219618 >> 7219619

Preview

Structure parameters

Formula	C20 H14 N4 O Se
Calculated formula	C20 H14 N4 O Se
SMILES	c1(ccccc1)[Se]c1c(c(c(c(n1)N)C#N)c1ccc(cc1)OC)C#N
Title of publication	Ultrasound assisted multicomponent reactions: a green method for the synthesis of highly functionalized selenopyridines using reusable polyethylene glycol as reaction medium
Authors of publication	Khan, Md Nasim; Karamthulla, Shaik; Choudhury, Md Lokman H.; Faizi, Md. Serajul Haque
Journal of publication	RSC Adv.
Year of publication	2015
a	7.9301 ± 0.0005 Å
b	18.6114 ± 0.0012 Å
c	11.7983 ± 0.0008 Å
α	90°
β	96.431 ± 0.002°
γ	90°
Cell volume	1730.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0432
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219618.cif
180527	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 7/21/96.	7219618.cif
132118	2015-02-20	cif/ Adding structures of 7219618 via cif-deposit CGI script.	7219618.cif