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Crystal structure of 2-di-methyl-amino-1-eth-oxy-carbonyl-3-methyl-3,4,5,6-tetra-hydro-pyrimidin-1-ium tetra-phenyl-borate.

ABSTRACT: The asymmetric unit of the title salt, C10H20N3O2 (+)·C24H20B(-), contains two cations and two tetra-phenyl-borate ions. The C-N bond lengths in the central CN3 unit of the guanidinium ions range between 1.323?(2) and 1.381?(2)?Å, indicating partial double-bond character. The central C atoms are bonded to the three N atoms in a nearly ideal trigonal-planar geometry and the positive charge is delocalized in the CN3 plane. The cationic six-membered rings are nonplanar, the dihedral angles between the N/C/N and C/C/C planes ranging from 45.8?(1) to 53.6?(1)°. In the crystal, C-H?? inter-actions are present between the guanidinium H atoms and the phenyl rings of the tetra-phenyl-borate ions. The phenyl rings form aromatic pockets, in which the guanidinium ions are embedded.

SUBMITTER: Tiritiris I

PROVIDER: S-EPMC4645042 | biostudies-literature | 2015 Nov

REPOSITORIES: biostudies-literature

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Crystal structure of 2-di-methyl-amino-1-eth-oxy-carbonyl-3-methyl-3,4,5,6-tetra-hydro-pyrimidin-1-ium tetra-phenyl-borate.

Tiritiris Ioannis I Kantlehner Willi W

Acta crystallographica. Section E, Crystallographic communications 20151031 Pt 11

The asymmetric unit of the title salt, C10H20N3O2 (+)·C24H20B(-), contains two cations and two tetra-phenyl-borate ions. The C-N bond lengths in the central CN3 unit of the guanidinium ions range between 1.323 (2) and 1.381 (2) Å, indicating partial double-bond character. The central C atoms are bonded to the three N atoms in a nearly ideal trigonal-planar geometry and the positive charge is delocalized in the CN3 plane. The cationic six-membered rings are nonplanar, the dihedral angles between ...[more]

PMID: 26594585

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