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2-(4-Amino-phen-yl)-3,4,5,6-tetra-hydro-pyrimidin-1-ium chloride.

ABSTRACT: In the title compound, C(10)H(14)N(3) (+)·Cl(-), the tetra-hydro-pyridinium ring of the cation, which adopts a slightly distorted envelope conformation, is disordered over two orientations with an occupancy ratio of 0.653?(5):0.347?(5). The amidinium fragment of the major conformer is twisted relative to the benzene ring by 22.5?(6)° and the two C-N bond lengths of this fragment are similar [1.3228?(16) and 1.319?(2)?Å]. In the crystal, the chloride anions are involved in three N-H?Cl hydrogen bonds, which link the components into a two-dimensional hydrogen-bonded network parallel to (010).

SUBMITTER: Molcanov K

PROVIDER: S-EPMC3344492 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

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

Project description: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.

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Project description:The asymmetric unit of the title compound, C(16)H(12)ClF(3)N(2)O(3)S·H(2)O, contains two crystallographically independent organic mol-ecules and two water mol-ecules. The organic species are linked by an inter-molecular O-H⋯O hydrogen bond, while the water mol-ecules are connected to them through inter-molecular O-H⋯N hydrogen bonds. The thio-phene and phenyl rings are oriented at dihedral angles of 62.35 (4) in the first independent mol-ecule and 60.74 (5)° in the second, while the pyrimidine rings adopt twisted conformations in both molecules. Intra-molecular N-H⋯F inter-actions result in the formation of two five-membered rings having envelope conformations. In the crystal structure, further inter-molecular O-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules into chains.

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rac-6-Hy-droxy-4-(4-nitro-phen-yl)-5-(2-thienyl-carbon-yl)-6-(trifluoro-meth-yl)-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one monohydrate.

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Low-temperature redetermination of 3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one.

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Project description:The title compound, C(23)H(24)Cl(2)O(3), was synthesized by reaction of 2,4-dichloro-benzaldehyde and 5,5-dimethyl-cyclo-hexane-1,3-dione in ethyl-ene glycol. The central ring of the xanthene moiety is almost planar (with an r.m.s. deviation of 0.0268?Å from the least-squares plane) while the two outer rings, in a cis arrangement, display envelope conformations. The ring of the 2,4-dichloro-phenyl substituent is nearly perpendicular [85.89?(4)°] to the xanthene ring system.

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2-Amino-4,6-dimethyl-pyrimidin-1-ium chloride.

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