Crystal structure of (3E,5E)-3,5-bis-[4-(di-ethyl-aza-nium-yl)benzyl-idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material.

ABSTRACT: In the trication of the title hydrated mol-ecular salt, C28H40N3O(3+)·3Cl(-)·2H2O, the central heterocyclic ring adopts a sofa conformation, with the exocyclic N-C bond in an equatorial orientation. The dihedral angles between the planar part of this heterocyclic ring and the two almost flat side-chain fragments, which include the aromatic ring and bridging atoms, are 28.8?(1) and 41.1?(1)°. Both di-ethyl-aza-niumyl substituents have a tetra-hedral geometry, while the dihedral angles between the above-mentioned flat part of the aryl fragments and the imaginary planes drawn through atoms C-N-C of the di-ethyl-aza-niumyl substituents are 86.3?(2) and 80.4?(1)°, respectively. In the crystal, N-H?Cl hydrogen bonds link the cations and anions into [100] chains. The chains are cross-linked by numerous C-H?O and C-H?Cl inter-actions, generating a three-dimensional network. One of the chloride ions is disordered over two adjacent positions in a 0.895?(4):0.105?(4) ratio.

SUBMITTER: Nesterov VV 

PROVIDER: S-EPMC4719826 | biostudies-other | 2015 Dec

REPOSITORIES: biostudies-other