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Crystal structure and Hirshfeld surface analysis of 3-octyl-4-oxo-2,6-bis-(3,4,5-tri-meth-oxy-phen-yl)piperidinium chloride.

ABSTRACT: The title compound, C₃₁H₄₆NO₇⁺·Cl^-, was synthesized by a one-pot Mannich condensation reaction. In the mol-ecule, the piperidinone ring adopts a chair conformation, and the trimeth-oxy-substituted benzene rings and octyl chain are arranged equatorially. In the crystal, centrosymmetric dimers are linked into layers parallel to (011) by N-H?Cl and C-H?Cl hydrogen bonds. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are O?H (20.5%) inter-actions followed by C?H (7.8%), Cl?H (5.5%), C?C (1.2%), C?O (0.5%) and Cl?O (0.4%) inter-actions.

SUBMITTER: Siddiqui R

PROVIDER: S-EPMC6038624 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 3-octyl-4-oxo-2,6-bis-(3,4,5-tri-meth-oxy-phen-yl)piperidinium chloride.

Siddiqui Rubina R Iqbal Urooj U Saify Zafar Saeed ZS Akhter Shammim S Yousuf Sammer S

Acta crystallographica. Section E, Crystallographic communications 20180608 Pt 7

The title compound, C31H46NO7+·Cl-, was synthesized by a one-pot Mannich condensation reaction. In the mol-ecule, the piperidinone ring adopts a chair conformation, and the trimeth-oxy-substituted benzene rings and octyl chain are arranged equatorially. In the crystal, centrosymmetric dimers are linked into layers parallel to (011) by N-H⋯Cl and C-H⋯Cl hydrogen bonds. A Hirshfeld surface analysis indicates that the most important contributio ...[more]

PMID: 30002888

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