Synthesis, structural characterization, and DFT calculations of 3-buthyl-4-(3-methyl-3-mesitylcyclobut-1-yl)-1,3-thiazole-2(3H)-thione

Sen B., Barim E., Kirilmis C., Aygun M.

CRYSTALLOGRAPHY REPORTS, cilt.61, sa.2, ss.243-248, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 61 Sayı: 2
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1134/s1063774516020188
  • Dergi Adı: CRYSTALLOGRAPHY REPORTS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.243-248
  • Dokuz Eylül Üniversitesi Adresli: Evet

Özet

The title compound, C21H29NS2, 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) , beta = 109.983(6)A degrees, sp. gr. P2(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)A degrees between the two three-atom planes. The crystal structure involves one weak intermolecular C-H center dot center dot center dot 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.