Article detail · 2016
Synthesis Structural Characterization and DFT Calculations of 3 Buthyl 4 3 methyl 3 mesitylcyclobut 1 yl 1 3 thiazole 2 3H thione
- Year
- 2016
- ISSN
1063-7745- Type
- article
Data source split
- YÖKSİS YÖKSİS article record
- OpenAlex OpenAlex enrichment (abstract, citations, topics)
Abstract
English (OpenAlex)
The title compound, C 21 H 29 NS 2 , has been synthesized and its crystal structure has been determined from single crystal X-ray diffraction data. Crystals are monoclinic, a = 11.4923(8), b = 13.1842(7), c = 14.6583(8) Å, β = 109.983(6)°, sp. gr. P 2 1 / c , Z = 4. Mesityl and thiazole groups are in cis positions with respect to the cyclobutane ring. The cyclobutane ring is puckered, with a dihedral angle of 26.6(2)° between the two three-atom planes. The crystal structure involves one weak intermolecular C–H···S hydrogen-bond. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G( d , p ) basis set in ground state. Geometric parameters (bond lengths, bond angles and torsion angles) and vibrational assignments have been calculated theoretically and compared with the experimental data.
Topics
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Organic Chemistry Cycloaddition Reactions
- Synthesis and biological activity
Primary topic Structural and Chemical Analysis of Organic and Inorganic Compounds