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Desipramine hydro-chloride: a non-merohedrally twinned structure.

ABSTRACT: The title compound, C(18)H(23)N(2) (+)·Cl(-), is a non-merohedrally twinned salt [domains 0.9288?(3) and 0.0712?(3)] which crystallizes with four independent cation-anion pairs in the asymmetric unit. The seven-membered ring in each of the cations adopts a boat conformation, thus creating a butterfly effect within the ring system. The average value of the dihedral angle between the two aromatic rings in the four cations is 57.1?(1)°. The crystal packing is stabilized only slightly by a collection of inter-mediate N-H?Cl hydrogen-bonding inter-actions, which produce a weak, but cooperative, infinite, one-dimensional, inter-molecular hydrogen-bond network along the a axis. A MOPAC PM3 computational calculation gives support to these observations.

SUBMITTER: Jasinski JP

PROVIDER: S-EPMC2983570 | biostudies-other | 2010 Feb

REPOSITORIES: biostudies-other

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Desipramine hydro-chloride: a non-merohedrally twinned structure.

Jasinski Jerry P JP Butcher Ray J RJ Hakim Al-Arique Q N M QN Yathirajan H S HS Ramesha A R AR

Acta crystallographica. Section E, Structure reports online 20100220 Pt 3

The title compound, C(18)H(23)N(2) (+)·Cl(-), is a non-merohedrally twinned salt [domains 0.9288 (3) and 0.0712 (3)] which crystallizes with four independent cation-anion pairs in the asymmetric unit. The seven-membered ring in each of the cations adopts a boat conformation, thus creating a butterfly effect within the ring system. The average value of the dihedral angle between the two aromatic rings in the four cations is 57.1 (1)°. The crystal packing is stabilized only slightly by a collectio ...[more]

PMID: 21580421

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