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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.

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??(ring) hydrogen bonds into a three-dimensional network. The crystal structure also features ?-? 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].

SUBMITTER: Chidan Kumar CS

PROVIDER: S-EPMC5499261 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature

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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 C S CS Sim Ai Jia AJ Ng Weng Zhun WZ Chia Tze Shyang TS Loh Wan-Sin WS Kwong Huey Chong HC Quah Ching Kheng CK Naveen S S Lokanath N K NK Warad Ismail I

Acta crystallographica. Section E, Crystallographic communications 20170602 Pt 7

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) hydro ...[more]

PMID: 28775853

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2-({[(Pyridin-1-ium-2-ylmeth-yl)carbamo-yl]form-amido}-meth-yl)pyridin-1-ium bis-(3,5-di-carb-oxy-benzoate): crystal structure and Hirshfeld surface analysis.

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