Crystal structure of (E)-4-(acet­­oxy­imino)-N-allyl-3-iso­propyl-2,6-di­phenyl­piperi­dine-1-carbo­thio­amide

T Mohandas, K Gokula Krishnan, S Balamurugan, William T A Harrison, V Thanikachalam, P Sakthivel

Research output: Contribution to journalArticle

Abstract

The title compound, C26H31N3O2S, crystallizes with two mol-ecules (A and B) in the asymmetric unit. In each case, the piperidine ring exists in a twist-boat conformation. The dihedral angle between the phenyl rings is 46.16 (12)° in mol-ecule A and 44.95 (12)° in mol-ecule B. In both mol-ecules, the allyl side chain is disordered over two orientations in a 0.649 (9):0.351 (9) ratio for mol-ecule A and 0.826 (10):0.174 (10) ratio for mol-ecule B. In the crystal, neither mol-ecule forms a hydrogen bond from its N-H group, presumably due to steric hindrance. A+A and B+B inversion dimers are formed, linked by pairs of weak C-H⋯O hydrogen bonds enclosing R 2 (2)(22) ring motifs.

Original languageEnglish
Pages (from-to)o542-543
Number of pages2
JournalActa Crystallographica Section E: Crystallographic Communications
Volume71
Issue number8
DOIs
Publication statusPublished - 1 Aug 2015

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Hydrogen bonds
Crystal structure
crystal structure
rings
Boats
Dihedral angle
Dimers
hydrogen bonds
Conformations
piperidine
boats
Crystals
dihedral angle
dimers
inversions
crystals

Keywords

  • Crystal structure
  • carbothiamide
  • piperidine
  • acetoxyimino
  • inversion dimers

Cite this

Crystal structure of (E)-4-(acet­­oxy­imino)-N-allyl-3-iso­propyl-2,6-di­phenyl­piperi­dine-1-carbo­thio­amide. / Mohandas, T; Krishnan, K Gokula; Balamurugan, S; Harrison, William T A; Thanikachalam, V; Sakthivel, P.

In: Acta Crystallographica Section E: Crystallographic Communications, Vol. 71, No. 8, 01.08.2015, p. o542-543.

Research output: Contribution to journalArticle

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abstract = "The title compound, C26H31N3O2S, crystallizes with two mol-ecules (A and B) in the asymmetric unit. In each case, the piperidine ring exists in a twist-boat conformation. The dihedral angle between the phenyl rings is 46.16 (12)° in mol-ecule A and 44.95 (12)° in mol-ecule B. In both mol-ecules, the allyl side chain is disordered over two orientations in a 0.649 (9):0.351 (9) ratio for mol-ecule A and 0.826 (10):0.174 (10) ratio for mol-ecule B. In the crystal, neither mol-ecule forms a hydrogen bond from its N-H group, presumably due to steric hindrance. A+A and B+B inversion dimers are formed, linked by pairs of weak C-H⋯O hydrogen bonds enclosing R 2 (2)(22) ring motifs.",
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author = "T Mohandas and Krishnan, {K Gokula} and S Balamurugan and Harrison, {William T A} and V Thanikachalam and P Sakthivel",
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T1 - Crystal structure of (E)-4-(acet­­oxy­imino)-N-allyl-3-iso­propyl-2,6-di­phenyl­piperi­dine-1-carbo­thio­amide

AU - Mohandas, T

AU - Krishnan, K Gokula

AU - Balamurugan, S

AU - Harrison, William T A

AU - Thanikachalam, V

AU - Sakthivel, P

N1 - Acknowledgements The authors thank Dr Babu Varghese, Senior Scientific Officer SAIF, IIT Madras, India, for the data collection.

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N2 - The title compound, C26H31N3O2S, crystallizes with two mol-ecules (A and B) in the asymmetric unit. In each case, the piperidine ring exists in a twist-boat conformation. The dihedral angle between the phenyl rings is 46.16 (12)° in mol-ecule A and 44.95 (12)° in mol-ecule B. In both mol-ecules, the allyl side chain is disordered over two orientations in a 0.649 (9):0.351 (9) ratio for mol-ecule A and 0.826 (10):0.174 (10) ratio for mol-ecule B. In the crystal, neither mol-ecule forms a hydrogen bond from its N-H group, presumably due to steric hindrance. A+A and B+B inversion dimers are formed, linked by pairs of weak C-H⋯O hydrogen bonds enclosing R 2 (2)(22) ring motifs.

AB - The title compound, C26H31N3O2S, crystallizes with two mol-ecules (A and B) in the asymmetric unit. In each case, the piperidine ring exists in a twist-boat conformation. The dihedral angle between the phenyl rings is 46.16 (12)° in mol-ecule A and 44.95 (12)° in mol-ecule B. In both mol-ecules, the allyl side chain is disordered over two orientations in a 0.649 (9):0.351 (9) ratio for mol-ecule A and 0.826 (10):0.174 (10) ratio for mol-ecule B. In the crystal, neither mol-ecule forms a hydrogen bond from its N-H group, presumably due to steric hindrance. A+A and B+B inversion dimers are formed, linked by pairs of weak C-H⋯O hydrogen bonds enclosing R 2 (2)(22) ring motifs.

KW - Crystal structure

KW - carbothiamide

KW - piperidine

KW - acetoxyimino

KW - inversion dimers

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