4-(4-Bromophenyl)-1-(2,6-difluorobenzyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2, 4-triazole-5(4H)-thione

Hoong Kun Fun, Chin Wei Ooi, B. Chandrakantha, Arun M. Isloor, Prakash Shetty

Research output: Contribution to journalArticle

Abstract

In the title compound, C 24H 20BrF 2N 3O 3S, the triazole ring (r.m.s. deviation = 0.0107 Å) makes dihedral angles of 28.18(14), 63.76(14) and 77.01(18)°, respectively, with the trimethoxy-, bromo-, and difluoro-substituted benzene rings. The C atoms of the meta methoxy groups are roughly coplanar with their ring [displacements =-0.289(4) and 0.083(7) Å], whereas the C atom of the para group is displaced [1.117(3) Å]. In the crystal, inversion dimers linked by two pairs of C-H··· O hydrogen bonds occur. The ring motif of the two hydrogen bonds to their symmetry-generated O-atom acceptors is R 2 2(8).

Original languageEnglish
JournalActa Crystallographica Section E: Structure Reports Online
Volume68
Issue number1
DOIs
Publication statusPublished - 01-01-2012

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Thiones
Atoms
rings
Hydrogen bonds
Triazoles
Dihedral angle
hydrogen bonds
Benzene
atoms
Dimers
dihedral angle
Crystals
benzene
dimers
inversions
deviation
1,2,4-triazole
symmetry
crystals

All Science Journal Classification (ASJC) codes

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

Cite this

@article{39cca87008904df68009888e88ecb36c,
title = "4-(4-Bromophenyl)-1-(2,6-difluorobenzyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2, 4-triazole-5(4H)-thione",
abstract = "In the title compound, C 24H 20BrF 2N 3O 3S, the triazole ring (r.m.s. deviation = 0.0107 {\AA}) makes dihedral angles of 28.18(14), 63.76(14) and 77.01(18)°, respectively, with the trimethoxy-, bromo-, and difluoro-substituted benzene rings. The C atoms of the meta methoxy groups are roughly coplanar with their ring [displacements =-0.289(4) and 0.083(7) {\AA}], whereas the C atom of the para group is displaced [1.117(3) {\AA}]. In the crystal, inversion dimers linked by two pairs of C-H··· O hydrogen bonds occur. The ring motif of the two hydrogen bonds to their symmetry-generated O-atom acceptors is R 2 2(8).",
author = "Fun, {Hoong Kun} and Ooi, {Chin Wei} and B. Chandrakantha and Isloor, {Arun M.} and Prakash Shetty",
year = "2012",
month = "1",
day = "1",
doi = "10.1107/s1600536811052330",
language = "English",
volume = "68",
journal = "Acta Crystallographica Section E: Structure Reports Online",
issn = "1600-5368",
publisher = "International Union of Crystallography",
number = "1",

}

4-(4-Bromophenyl)-1-(2,6-difluorobenzyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2, 4-triazole-5(4H)-thione. / Fun, Hoong Kun; Ooi, Chin Wei; Chandrakantha, B.; Isloor, Arun M.; Shetty, Prakash.

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 68, No. 1, 01.01.2012.

Research output: Contribution to journalArticle

TY - JOUR

T1 - 4-(4-Bromophenyl)-1-(2,6-difluorobenzyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2, 4-triazole-5(4H)-thione

AU - Fun, Hoong Kun

AU - Ooi, Chin Wei

AU - Chandrakantha, B.

AU - Isloor, Arun M.

AU - Shetty, Prakash

PY - 2012/1/1

Y1 - 2012/1/1

N2 - In the title compound, C 24H 20BrF 2N 3O 3S, the triazole ring (r.m.s. deviation = 0.0107 Å) makes dihedral angles of 28.18(14), 63.76(14) and 77.01(18)°, respectively, with the trimethoxy-, bromo-, and difluoro-substituted benzene rings. The C atoms of the meta methoxy groups are roughly coplanar with their ring [displacements =-0.289(4) and 0.083(7) Å], whereas the C atom of the para group is displaced [1.117(3) Å]. In the crystal, inversion dimers linked by two pairs of C-H··· O hydrogen bonds occur. The ring motif of the two hydrogen bonds to their symmetry-generated O-atom acceptors is R 2 2(8).

AB - In the title compound, C 24H 20BrF 2N 3O 3S, the triazole ring (r.m.s. deviation = 0.0107 Å) makes dihedral angles of 28.18(14), 63.76(14) and 77.01(18)°, respectively, with the trimethoxy-, bromo-, and difluoro-substituted benzene rings. The C atoms of the meta methoxy groups are roughly coplanar with their ring [displacements =-0.289(4) and 0.083(7) Å], whereas the C atom of the para group is displaced [1.117(3) Å]. In the crystal, inversion dimers linked by two pairs of C-H··· O hydrogen bonds occur. The ring motif of the two hydrogen bonds to their symmetry-generated O-atom acceptors is R 2 2(8).

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JO - Acta Crystallographica Section E: Structure Reports Online

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