1-Benzothio-phene-2-carbaldehyde 4-ethylthiosemicarbazone

Safa'a Fares Kayed, Yang Farina Abdul Aziz, Jim Simpson

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The title compound, C13H15N3S2, crystallizes with two unique mol-ecules, A and B, in the asymmetric unit. These differ principally in that the methyl group of the 4-ethyl-thio-semicarbazone moiety is ordered in mol-ecule A but disordered over two positions with equal occupancies in mol-ecule B. The benzothio-phene group and the semicarbazone unit are inclined at dihedral angles of 11.78 (8)° for mol-ecule A and 8.18 (13)° for mol-ecule B. Weak intra-molecular N - H⋯N inter-actions contribute to the planarity of the semicarbazone units in both mol-ecules and each mol-ecule adopts an E configuration with respect to the C=N bonds. In the crystal structure, mol-ecules form centrosymmetric dimers as a result of N - H⋯S hydrogen bonds, augmented by C - H⋯S inter-actions for mol-ecule A and C - H⋯S inter-actions for mol-ecule B. Weak C - H⋯π inter-actions stack the dimers of both mol-ecules into columns down the a axis.

Original languageEnglish
JournalActa Crystallographica Section E: Structure Reports Online
Volume65
Issue number1
DOIs
Publication statusPublished - 2008

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Semicarbazones
Dimers
dimers
Dihedral angle
dihedral angle
Hydrogen bonds
Crystal structure
hydrogen bonds
crystal structure
configurations

ASJC Scopus subject areas

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

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1-Benzothio-phene-2-carbaldehyde 4-ethylthiosemicarbazone. / Kayed, Safa'a Fares; Abdul Aziz, Yang Farina; Simpson, Jim.

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 65, No. 1, 2008.

Research output: Contribution to journalArticle

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N2 - The title compound, C13H15N3S2, crystallizes with two unique mol-ecules, A and B, in the asymmetric unit. These differ principally in that the methyl group of the 4-ethyl-thio-semicarbazone moiety is ordered in mol-ecule A but disordered over two positions with equal occupancies in mol-ecule B. The benzothio-phene group and the semicarbazone unit are inclined at dihedral angles of 11.78 (8)° for mol-ecule A and 8.18 (13)° for mol-ecule B. Weak intra-molecular N - H⋯N inter-actions contribute to the planarity of the semicarbazone units in both mol-ecules and each mol-ecule adopts an E configuration with respect to the C=N bonds. In the crystal structure, mol-ecules form centrosymmetric dimers as a result of N - H⋯S hydrogen bonds, augmented by C - H⋯S inter-actions for mol-ecule A and C - H⋯S inter-actions for mol-ecule B. Weak C - H⋯π inter-actions stack the dimers of both mol-ecules into columns down the a axis.

AB - The title compound, C13H15N3S2, crystallizes with two unique mol-ecules, A and B, in the asymmetric unit. These differ principally in that the methyl group of the 4-ethyl-thio-semicarbazone moiety is ordered in mol-ecule A but disordered over two positions with equal occupancies in mol-ecule B. The benzothio-phene group and the semicarbazone unit are inclined at dihedral angles of 11.78 (8)° for mol-ecule A and 8.18 (13)° for mol-ecule B. Weak intra-molecular N - H⋯N inter-actions contribute to the planarity of the semicarbazone units in both mol-ecules and each mol-ecule adopts an E configuration with respect to the C=N bonds. In the crystal structure, mol-ecules form centrosymmetric dimers as a result of N - H⋯S hydrogen bonds, augmented by C - H⋯S inter-actions for mol-ecule A and C - H⋯S inter-actions for mol-ecule B. Weak C - H⋯π inter-actions stack the dimers of both mol-ecules into columns down the a axis.

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