Premium
Structural analysis of 5‐[thiazol‐2‐yldiazenyl]pyrimidine‐2,4,6(1 H ,3 H ,5 H )‐trione in both solid state and solution
Author(s) -
Seferoğlu Zeynel,
Hökelek Tuncer,
Şahin Ertan
Publication year - 2008
Publication title -
coloration technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.297
H-Index - 49
eISSN - 1478-4408
pISSN - 1472-3581
DOI - 10.1111/j.1478-4408.2008.00130.x
Subject(s) - triclinic crystal system , chemistry , intramolecular force , molecule , crystallography , hydrogen bond , crystal structure , intermolecular force , fourier transform infrared spectroscopy , solvent , infrared spectroscopy , single crystal , stereochemistry , organic chemistry , physics , quantum mechanics
The synthesis, crystal structure analysis and characterisation of 5‐[thiazol‐2‐yldiazenyl]pyrimidine‐2,4,6(1 H ,3 H ,5 H )‐trione are reported. This dye was characterised by ultraviolet–visible, Fourier Transform–infrared, proton nuclear magnetic resonance spectroscopy, mass spectrometry techniques and elemental analysis. Both the effects of pH value and solvent polarity upon the absorption properties of the dye have been presented. In addition, the structure of the dye has been determined by a single crystal X‐ray diffraction method. The dye was triclinic in P‐1 with a = 8.2419(2) Å, b = 10.6225(3) Å, c = 12.5106(3) Å, α = 90.543(1)°, β = 102.79(3)°, γ = 103.858(1)°, V = 1035.26(5) Å 3 , D calc = 1.634 g/cm 3 and Z = 2. The asymmetric unit contains two crystallographically independent C 7 H 5 N 5 O 3 S molecules, alongside one half of the solvent C 2 H 6 O 2 molecule. In the crystal structure, intramolecular N–H…N and intermolecular N–H…N, N–H…O, O–H…N, C–H…O and C–H…N hydrogen bonds link the molecules to form a supramolecular network in which they seem to be effective in the stabilisation of the structure.