Crystal structure of ethyl 6-(2-fluoro-phenyl)-4-hydroxy-2-sulfanylidene-4-trifluoromethyl-1,3-diazinane-5-carboxylate

M. S. Krishnamurthy, Noor Shahina Begum*, William Thomas Alexander Harrison

*Corresponding author for this work

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

In the title compound, C14H14F4N2O3S, the central dihydro-pyrimidine ring adopts a sofa conformation with the C atom bearing the 2-fluorobenzene ring displaced by 0.596 (3) Å from the other five atoms. The 2-fluorobenzene ring is positioned axially and bisects the pyrimidine ring with a dihedral angle of 70.92 (8)°. The molecular conformation is stabilized by an intramolecular O - H⋯O hydrogen bond, generating an S(6) ring. The crystal structure features C - H⋯ F, N - H⋯S and N - H⋯O hydrogen bonds, which link the molecules into a three-dimensional network.

Original languageEnglish
Pages (from-to)o268-o269
Number of pages2
JournalActa Crystallographica Section E: Structure Reports Online
Volume71
Issue number5
DOIs
Publication statusPublished - 1 May 2015

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Fluorobenzenes
carboxylates
Conformations
Hydrogen bonds
Bearings (structural)
Crystal structure
Atoms
crystal structure
rings
Dihedral angle
pyrimidines
Molecules
hydrogen bonds
atoms
dihedral angle
pyrimidine
molecules

Keywords

  • Crystal structure
  • Dihydropyrimidine derivative
  • Hydrogen bonding
  • Organofluorine compounds

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)
  • Chemistry(all)

Cite this

Crystal structure of ethyl 6-(2-fluoro-phenyl)-4-hydroxy-2-sulfanylidene-4-trifluoromethyl-1,3-diazinane-5-carboxylate. / Krishnamurthy, M. S.; Begum, Noor Shahina; Harrison, William Thomas Alexander.

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 71, No. 5, 01.05.2015, p. o268-o269.

Research output: Contribution to journalArticle

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abstract = "In the title compound, C14H14F4N2O3S, the central dihydro-pyrimidine ring adopts a sofa conformation with the C atom bearing the 2-fluorobenzene ring displaced by 0.596 (3) {\AA} from the other five atoms. The 2-fluorobenzene ring is positioned axially and bisects the pyrimidine ring with a dihedral angle of 70.92 (8)°. The molecular conformation is stabilized by an intramolecular O - H⋯O hydrogen bond, generating an S(6) ring. The crystal structure features C - H⋯ F, N - H⋯S and N - H⋯O hydrogen bonds, which link the molecules into a three-dimensional network.",
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AB - In the title compound, C14H14F4N2O3S, the central dihydro-pyrimidine ring adopts a sofa conformation with the C atom bearing the 2-fluorobenzene ring displaced by 0.596 (3) Å from the other five atoms. The 2-fluorobenzene ring is positioned axially and bisects the pyrimidine ring with a dihedral angle of 70.92 (8)°. The molecular conformation is stabilized by an intramolecular O - H⋯O hydrogen bond, generating an S(6) ring. The crystal structure features C - H⋯ F, N - H⋯S and N - H⋯O hydrogen bonds, which link the molecules into a three-dimensional network.

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