1-(2-Chlorophenyl)-3-(2-ethylhexanoyl)thiourea

R. Santhakumari, S. Selvanayagam, K. Ramamurthi, N. Radha, Bohari Mohd. Yamin

Research output: Contribution to journalArticle

Abstract

In the title compound, C15H21ClN2OS, the central chromophore moiety (C2N2OS) is approximately planar, with a maximum deviation of -0.027 (1) Å, and is oriented at a dihedral angle of 86.7 (1)° with respect to the chlorophenyl ring. An intramolecular N - H⋯O hydrogen bond stabilizes the molecular conformation. In the crystal, molecules associate via N - H⋯S hydrogen bonds, forming inversion dimers with motif R 2 2(8). These dimers are further connected by N - H⋯O hydrogen bonds, forming R2 2(12) dimers. As a result, hydrogen-bonded chains running along [110] are formed. C - H⋯S interactions also occur. The terminal two C atoms of the butyl chain are disordered over two positions with an occupancy ratio of 0.54:0.46.

Original languageEnglish
JournalActa Crystallographica Section E: Structure Reports Online
Volume69
Issue number8
DOIs
Publication statusPublished - Aug 2013

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Thiourea
Thioureas
thioureas
Dimers
Hydrogen bonds
dimers
hydrogen bonds
Dihedral angle
Chromophores
chromophores
Conformations
dihedral angle
Hydrogen
inversions
deviation
Atoms
Crystals
Molecules
rings
hydrogen

Keywords

  • data-to-parameter ratio = 14.4
  • disorder in main residue
  • meanω(C - C) = 0.008 A °
  • Rfactor = 0.076
  • single-crystal X-ray study
  • T = 292 K
  • wRfactor = 0.230

ASJC Scopus subject areas

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

Cite this

1-(2-Chlorophenyl)-3-(2-ethylhexanoyl)thiourea. / Santhakumari, R.; Selvanayagam, S.; Ramamurthi, K.; Radha, N.; Mohd. Yamin, Bohari.

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 69, No. 8, 08.2013.

Research output: Contribution to journalArticle

Santhakumari, R. ; Selvanayagam, S. ; Ramamurthi, K. ; Radha, N. ; Mohd. Yamin, Bohari. / 1-(2-Chlorophenyl)-3-(2-ethylhexanoyl)thiourea. In: Acta Crystallographica Section E: Structure Reports Online. 2013 ; Vol. 69, No. 8.
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AU - Santhakumari, R.

AU - Selvanayagam, S.

AU - Ramamurthi, K.

AU - Radha, N.

AU - Mohd. Yamin, Bohari

PY - 2013/8

Y1 - 2013/8

N2 - In the title compound, C15H21ClN2OS, the central chromophore moiety (C2N2OS) is approximately planar, with a maximum deviation of -0.027 (1) Å, and is oriented at a dihedral angle of 86.7 (1)° with respect to the chlorophenyl ring. An intramolecular N - H⋯O hydrogen bond stabilizes the molecular conformation. In the crystal, molecules associate via N - H⋯S hydrogen bonds, forming inversion dimers with motif R 2 2(8). These dimers are further connected by N - H⋯O hydrogen bonds, forming R2 2(12) dimers. As a result, hydrogen-bonded chains running along [110] are formed. C - H⋯S interactions also occur. The terminal two C atoms of the butyl chain are disordered over two positions with an occupancy ratio of 0.54:0.46.

AB - In the title compound, C15H21ClN2OS, the central chromophore moiety (C2N2OS) is approximately planar, with a maximum deviation of -0.027 (1) Å, and is oriented at a dihedral angle of 86.7 (1)° with respect to the chlorophenyl ring. An intramolecular N - H⋯O hydrogen bond stabilizes the molecular conformation. In the crystal, molecules associate via N - H⋯S hydrogen bonds, forming inversion dimers with motif R 2 2(8). These dimers are further connected by N - H⋯O hydrogen bonds, forming R2 2(12) dimers. As a result, hydrogen-bonded chains running along [110] are formed. C - H⋯S interactions also occur. The terminal two C atoms of the butyl chain are disordered over two positions with an occupancy ratio of 0.54:0.46.

KW - data-to-parameter ratio = 14.4

KW - disorder in main residue

KW - meanω(C - C) = 0.008 A °

KW - Rfactor = 0.076

KW - single-crystal X-ray study

KW - T = 292 K

KW - wRfactor = 0.230

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