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1-Bromo-methyl-4-aza-1-azoniabicyclo-[2.2.2]octane bromide.

ABSTRACT: The title compound, C(7)H(14)BrN(2) (+)·Br(-), was prepared by nucleophilic substitution of DABCO (systematic name: 1,4-diaza-bicyclo-[2.2.2]octa-ne) with dibromo-methane in acetone. The structure features Br?H close contacts (2.79 and 2.90?Å) as well as a weak bromine-bromide inter-action [3.6625?(6)?Å].

SUBMITTER: Finke AD

PROVIDER: S-EPMC2979768 | biostudies-literature | 2010 Jan

REPOSITORIES: biostudies-literature

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1-Bromo-methyl-4-aza-1-azoniabicyclo-[2.2.2]octane bromide.

Finke Aaron D AD Gray Danielle L DL Moore Jeffrey S JS

Acta crystallographica. Section E, Structure reports online 20100116 Pt 2

The title compound, C(7)H(14)BrN(2) (+)·Br(-), was prepared by nucleophilic substitution of DABCO (systematic name: 1,4-diaza-bicyclo-[2.2.2]octa-ne) with dibromo-methane in acetone. The structure features Br⋯H close contacts (2.79 and 2.90 Å) as well as a weak bromine-bromide inter-action [3.6625 (6) Å]. ...[more]

PMID: 21579799

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1-Cyano-methyl-4-aza-1-azoniabicyclo-[2.2.2]octane tetra-fluoro-borate monohydrate.

Project description:In the title compound, C(8)H(14)N(3) (+)·BF(4) (-)·H(2)O, the cation, anion and water molecule all lie on mirror planes. The BF(4) (-) anion is disordered over two orientations with occupancies refined to 0.57?(2) and 0.43?(2). The water mol-ecule is linked to the cation via an O-H?N hydrogen bond. Weak inter-molecular O-H?F, C-H?O and C-H?F hydrogen bonds consolidate the crystal packing.

| S-EPMC2979539 | biostudies-literature

Aqua-trichlorido(1-cyano-methyl-4-aza-1-azoniabicyclo-[2.2.2]octane-?N(4))copper(II) monohydrate.

Project description:The asymmetric unit of the title compound, [CuCl(3)(C(8)H(14)N(3))(H(2)O)]·H(2)O, comprises a neutral complex and a mol-ecule of free water. The complex contains coordinated Cu(II) ions, with Cu-Cl distances ranging from 2.3471?(8) to 2.4011?(8)?Å, and with Cu-N and Cu-O distances of 2.0775?(19) and 2.0048?(18)?Å, respectively. The resulting coordination polyhedron is a trigonal bipyramid with the Cl atoms in the equatorial plane. In the crystal, O-H?Cl and O-H?O hydrogen bonds link the mol-ecules into a three-dimensional structure.

| S-EPMC3344395 | biostudies-literature

1-Hydroxy-4-aza-1-azoniabicyclo[2.2.2]octane picrate.

Project description:In the crystal structure of the title compound, C(6)H(13)N(2)O(+)·C(6)H(2)N(3)O(7) (-), the anions and cations are linked by O-H?O, C-H?O and C-H?N hydrogen bonds into a three-dimensional network. The O atoms of a nitro group of the picrate anion are disordered over two positions of equal occupancy.

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Project description:In the title compound, [CoCl(3)(C(6)H(13)N(2))], the tetra-hedrally coordinated Co(II) ion has Co-Cl distances ranging from 2.2220?(11) to 2.2449?(9)?Å and a Co-N distance of 2.056?(2)?Å. In the crystal, N-H?Cl hydrogen bonds link mol-ecules into chains in [010]. Weak C-H?Cl inter-actions stabilize further the crystal packing.

| S-EPMC3344396 | biostudies-other

1-Cyano-methyl-4-aza-1-azonia-bicyclo-[2.2.2]octane bromide dihydrate.

Project description:In the crystal structure of the title compound, C(8)H(14)N(3) (+)·Br(-)·2H(2)O, inter-molecular O-H?O and O-H?Br hydrogen bonding occurs. The water mol-ecules are connected into chains extending in the a-axis direction. The bromide anions are connected to the water mol-ecules, forming 10-membered rings. The cations are connected to the anions via weak C-H?Br inter-actions. Two carbon atoms of the cation are disordered and were refined using a split model (occupancy ratio 0.70:0.3).

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1-(2-Bromo-ethyl)-1,4-diazo-niabicyclo-[2.2.2]octane bromide tetra-fluoro-borate.

Project description:In the crystal of the title compound, C(8)H(17)BrN(2) (2+)·Br(-)·BF(4) (-), a weak inter-molecular N-H?Br hydrogen bond is observed between the cation and the bromide anion. A two-part disorder model was applied to the BF(4) (-) anion with a refined major-minor occupancy ratio of 0.837?(14):0.163?(14).

| S-EPMC2979572 | biostudies-literature

1-(2-Bromo-ethyl)-1,4-diazo-niabicyclo-[2.2.2]octane bromide dihydrogen phosphate-phospho-ric acid (1/1).

Project description:In the crystal structure of the title compound, C(8)H(17)BrN(2) (2+)·Br(-)·H(2)PO(4) (-)·H(3)PO(4), the cations, anions and phospho-ric acid mol-ecules are linked by O-H?O, N-H?O and O-H?Br hydrogen bonds into layers parallel to (101).

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Project description:The reaction of 1-bromo-methyl-1,4-diazo-niabicyclo-[2.2.2]octane bromide, zinc chloride and hydro-chloric acid in water yields the title compound, (C(7)H(15)BrN(2))[ZnCl(4)]. In the crystal, the components are linked by N-H?Cl hydrogen bonds. The Zn(II) atom has an approximately tetra-hedral coordination geometry.

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Project description:The title compound, C(18)H(28)N(5)O(2) (+)·I(-), was observed as a main product in an intended 1:1 reaction between 4-iodo-nitro-benzene and 1,4-diaza-bicyclo-[2.2.2]octane (DABCO). In the reaction, DABCO undergoes a ring opening to yield a quaternary salt of DABCO and 1-ethyl-4-(4-nitro-phen-yl)piperazine with an iodide anion. The crystal structure determination was carried out as no crystal structure had been previously reported in the investigations describing the corresponding reaction with 4-chloro-nitro-benze. Indeed, the crystal structure of the title compound confirms the mol-ecular composition proposed earlier for the analogous chloride salt. The cation conformation is similar to the previously reported dinitro analogue 1-{2-[4-(2,4-dinitro-phen-yl)piperazin-1-yl]eth-yl}-4-aza-1-azoniabicyclo-[2.2.2]octane chloride [Clegg et al. (2004 ?). Acta Cryst. E60, o291-o293]. The crystal packing is dominated by cation?I(-) inter-actions in addition to weak inter-molecular C-H?O(2)N and C-H?N inter-actions between the cations.

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1,4-Di-aza-bicyclo-[2.2.2]octane-1,4-diium bis-(3-chloro-benzoate).

Project description:In the title salt C6H14N2 (2+)·2C7H4ClO2 (-), two 3-chloro-benzoate (3CBA) anions are bridged by one diprotonated 1,4-di-aza-bicyclo-[2.2.2]octane-1,4-diium (H2DABCO(2+)) dication through N-H⋯O hydrogen bonds. In this way, a trimeric unit is generated, in which the mean planes of the two 3CBA anions are twisted with respect to each other by a dihedral angle of 59.87 (9)°. The trimeric units are linked into a three-dimensional network via weak C-H⋯O inter-actions.

| S-EPMC3998315 | biostudies-literature

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