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The crystal structure of zwitterionic 2-{[(4-imin-iumyl-3-methyl-1,4-di-hydro-pyridin-1-yl)meth-yl]carbamo-yl}benzoate hemihydrate

Chidan Kumar CS 1 , Sim AJ 2 , Ng WZ 2 , Chia TS 2 , Loh WS 2 , Kwong HC 3 Show all authors , Quah CK 2 , Naveen S 4 , Lokanath NK 5 , Warad I 6

Affiliations 

  • 1 Department of Engineering Chemistry, Vidya Vikas Institute of Engineering & Technology, Visvesvaraya Technological University, Alanahally, Mysuru 570 028, India
  • 2 X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
  • 3 School of Chemical Sciences, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
  • 4 Institution of Excellence, University of Mysore, Manasagangotri, Mysuru 570 006, India
  • 5 Department of Studies in Physics, University of Mysore, Manasagangotri, Mysuru 570 006, India
  • 6 Department of Chemistry, Science College, An-Najah National University, PO Box 7, Nablus, West Bank, Palestinian Territories
Acta Crystallogr E Crystallogr Commun, 2017 Jul 01;73(Pt 7):927-931.
PMID: 28775853 DOI: 10.1107/S2056989017007836

Abstract

The asymmetric unit of the title compound, C15H15N3O3·0.5H2O, comprises two 2-{[(4-iminiumyl-3-methyl-1,4-di-hydro-pyridin-1-yl)meth-yl]carbamo-yl}benzoate zwitterions (A and B) and a water mol-ecule. The dihedral angles between the pyridine and phenyl rings in the zwitterions are 53.69 (10) and 73.56 (11)° in A and B, respectively. In the crystal, mol-ecules are linked by N-H⋯O, O-H⋯O, C-H⋯O and C-H⋯π(ring) hydrogen bonds into a three-dimensional network. The crystal structure also features π-π inter-actions involving the centroids of the pyridine and phenyl rings [centroid-centroid distances = 3.5618 (12) Å in A and 3.8182 (14) Å in B].

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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