Crystal structure of (3E,5E)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material

• Main Authors: Volodymyr V. Nesterov, Lev N. Zakharov, Vladimir N. Nesterov, Vladimir Shulaev
• Format: Article
• Language: English
• Published: International Union of Crystallography 2015-12-01
• Series: Acta Crystallographica Section E: Crystallographic Communications
• Subjects: crystal structure; X-ray analysis; piperidinium salt; hydrogen bonding; biophotonic material
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S2056989015020952

In the trication of the title hydrated molecular salt, C28H40N3O3+·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 diethylazaniumyl substituents have a tetrahedral 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 diethylazaniumyl 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 interactions, 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.