Crystal and molecular structure of 1-allyl-5-(4-methylbenzoyl)-4(4-methylphenyl)pyrimidine-2(1H)-thione

Yildirim I., KOCA İ., Dincer M., Özdemir N., Andaç Ö.

CRYSTAL RESEARCH AND TECHNOLOGY, vol.41, no.12, pp.1236-1241, 2006 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 41 Issue: 12
  • Publication Date: 2006
  • Doi Number: 10.1002/crat.200610756
  • Journal Name: CRYSTAL RESEARCH AND TECHNOLOGY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1236-1241
  • Keywords: pyrimidine-2-thione, allylthiourea, single crystal structure, X-ray diffraction, IR, mass and NMR spectra
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The crystal structure of 1-allyl-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidine-2(1H)-thione (C22H2oN2OS) has been determined from three dimensional single crystal X-ray diffraction data. The title compound crystallizes in the monoclinic space group P2(1)/c, with a = 10.6674(13), b = 10.1077(7), c = 17.9467(19) angstrom, beta = 98.460(9)degrees, V = 1914.0(3) angstrom(3), D-calc = 1.251 g cm(-3), Z = 4. In the title compound, the allyl group shows positional disorder. Molecules are linked by C-(HO)-O-..., C-(HN)-N-... and C-(HS)-S-... intermolecular interactions forming two-dimensional network. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA.