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1-Benzyl-2-dimethyl-amino-3-methyl-3,4,5,6-tetra-hydro-pyrimidin-1-ium bromide.

ABSTRACT: In the title molecular salt, C(14)H(22)N(3) (+)·Br(-), the ring incorporating the guanidinium grouping exhibits a half-chair conformation and the dihedral angle between the N-C-N and C-C-C planes is 55.0?(3)°. The C-N bond lengths in the central CN(3) unit are 1.333?(4), 1.338?(3) and 1.341?(4)?Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal-planar geometry and the positive charge is delocalized in the CN(3) plane. The distances between the N atom and the terminal methyl C atoms [1.453?(4)-1.461?(4)?Å] are all close to a typical single C-N bond length.

SUBMITTER: Tiritiris I

PROVIDER: S-EPMC3414178 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

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1-Benzyl-2-dimethyl-amino-3-methyl-3,4,5,6-tetra-hydro-pyrimidin-1-ium bromide.

Tiritiris Ioannis I Kantlehner Willi W

Acta crystallographica. Section E, Structure reports online 20120704 Pt 8

In the title molecular salt, C(14)H(22)N(3) (+)·Br(-), the ring incorporating the guanidinium grouping exhibits a half-chair conformation and the dihedral angle between the N-C-N and C-C-C planes is 55.0 (3)°. The C-N bond lengths in the central CN(3) unit are 1.333 (4), 1.338 (3) and 1.341 (4) Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal-planar geometry and the positive charge is delocalized in the CN(3) plane. The dis ...[more]

PMID: 22904785

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