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Benzene-1,3-diol-1,4-diaza-bicyclo-[2.2.2]octane (1/1).

ABSTRACT: There are two independent but virtually identical mol-ecules of each component in the asymmetric unit of the title 1:1 adduct, C(6)H(12)N(2)·C(6)H(6)O(2). In the crystal, the constituents are connected into a supra-molecular chain along the b axis by O-H?N hydrogen bonds. Weak C-H?O bonds cross-link the chains.

SUBMITTER: Arman HD

PROVIDER: S-EPMC3007329 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

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Benzene-1,3-diol-1,4-diaza-bicyclo-[2.2.2]octane (1/1).

Arman Hadi D HD Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20100731 Pt 8

There are two independent but virtually identical mol-ecules of each component in the asymmetric unit of the title 1:1 adduct, C(6)H(12)N(2)·C(6)H(6)O(2). In the crystal, the constituents are connected into a supra-molecular chain along the b axis by O-H⋯N hydrogen bonds. Weak C-H⋯O bonds cross-link the chains. ...[more]

PMID: 21588465

Similar Datasets

catena-Poly[[chloridomercury(II)]-μ-1,4-diaza-bicyclo-[2.2.2]octane-κN:N'-[chlorido-mercury(II)]-di-μ-chlorido].

Project description:In the title coordination polymer, [Hg(2)Cl(4)(C(6)H(12)N(2))](n), each Hg(II) center within the chain is four-coordinated by one terminal Cl atom, two bridging μ(2)-Cl atoms, and one N-atom donor from a μ(2)-1,4-diaza-bicyclo-[2.2.2]octane (μ(2)-daco) ligand in a distorted tetra-hedral geometry. The daco ligand acts as an end-to-end bridging ligand and bridges adjacent Hg(II) centers, forming a chain running along [001]. Weak C-H⋯Cl hydrogen-bonding inter-actions link the chains into a three-dimensional network. Comparison of the structural differences with previous findings suggests that the space between the two N donors, as well as the skeletal rigidity in N-heterocyclic linear ligands, may play an important role in the construction of such supra-molecular networks.

| S-EPMC2971285 | biostudies-literature

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

1-[(4-Chloro-phen-yl)(phenyl-imino)-meth-yl]-7-meth-oxy-2-naphthol-1,4-diaza-bicyclo-[2.2.2]octane (2/1).

Project description:In the crystal structure of the title cocrystal, 2C(24)H(18)ClNO(2)·C(6)H(12)N(2), the 1,4-diaza-bicyclo-[2.2.2]octane mol-ecule is located on a twofold rotation axis and linked to the two triaryl-imine mol-ecules by O-H⋯N hydrogen bonds, forming a 2:1 aggregate. C-H⋯Cl inter-actions are also observed. In the triaryl-imine mol-ecule, the naphthalene ring system makes dihedral angles of 80.39 (6) and 82.35 (6)°, respectively, with the phenyl and benzene rings. The dihedral angle between these two latter rings is 87.09 (7)°.

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(1-Butyl-1,4-diaza-bicyclo-[2.2.2]octon-1-ium-?N)trichloridocobalt(II).

Project description:The title compound, [Co(C(10)H(21)N(2))Cl(3)], was obtained as the by-product of the attempted synthesis of a cobalt sulfate framework using 1,4-diaza-bicyclo-[2.2.2]octane as an organic template. The asymmetric unit comprises two distinct mol-ecules, and in each, the cobalt(II) ions are tetra-hedrally coordinated by three chloride anions and one 1-butyl-diaza-bicyclo-[2.2.2]octan-1-ium cation. The organic ligands are generated in situ, and exhibit two forms differentiated by the eclipsed and staggered conformations of the butyl groups. These mol-ecules inter-act by way of C-H?Cl hydrogen bonds, forming a three-dimensional hydrogen-bonding array.

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1,4-Diaza-bicyclo-[2.2.2]octa-ne-trans,trans-hexa-2,4-dienedioic acid (1/1).

Project description:The title 1:1 co-crystal, C(6)H(12)N(2)·C(6)H(6)O(4), the dicarb-oxy-lic acid mol-ecule is close to planar [r.m.s. deviation from the mean plane = 0.07?(1)?Å]. In the crystal, the two mol-ecules are arranged alternately and are linked by O-H?N hydrogen bonds, leading to the formation of a chain along the [20-1] direction. The chains are assembled into a two-dimensional framework parallel to the (102) plane through weak C-H?O hydrogen bonds between the two types of mol-ecules.

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(Z)-1,3,4a-Trimethyl-5,5-diphenyl-6-oxa-1,3-diaza-bicyclo-[4.2.0]octane-2,4-dione.

Project description:The title compound, C(20)H(20)N(2)O(3), is a head-to-tail oxetane, one of the regioisomers obtained by the the Paternó-Büchi reaction of 1,3-dimethyl-thymine with benzophenone. The oxetane ring is folded, the dihedral angle between the C-O-C and C-C-C planes being 14.4 (2)°. The dihedral angle between the two phenyl rings is 64.3 (2)°. The pyrimidine ring adopts a boat conformation. The crystal structure involves weak C-H⋯O hydrogen bonds.

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Asymmetric 1,4-bis(ethynyl)bicyclo[2.2.2]octane rotators via monocarbinol functionalization. Ready access to polyrotors.

Project description:Asymmetric rotators with a 1,4-bis(ethynyl)bicyclo[2.2.2]octane (BCO) core are needed for engineering crystalline arrays of functional molecular rotors. Their synthesis uses carbinol, 2-methyl-3-butyn-2-ol, as a protecting group because of its polar character and its ability to sustain orthogonal functionalization with the further advantage of being readily removed. The synthesis in good yields of unprecedented asymmetric rotors and polyrotors demonstrates the efficiency of this strategy.

| S-EPMC4660993 | biostudies-literature

1,4-Diazo-niabicyclo-[2.2.2]octane terephthalate.

Project description:In the title compound, C(6)H(14)N(2+)·C(8)H(4)O(4) (2-), the protonated 1,4-diazo-niabicyclo-[2.2.2]octane cations and the deprotonated terephthalate anions are alternately linked by N-H?O hydrogen bonds into chains.

| S-EPMC2960572 | biostudies-literature

(±)-trans-3-Benzoyl-bicyclo-[2.2.2]octane-2-carboxylic acid.

Project description:The title keto acid, C(16)H(18)O(3), displays significant twisting of all three ethyl-ene bridges in its bicyclo-[2.2.2]octane structure owing to steric inter-actions; the bridgehead-to-bridgehead torsion angles are 13.14?(12), 13.14?(13) and 9.37?(13)°. The compound crystallizes as centrosymmetric carboxyl dimers [O?O = 2.6513?(12)?Å and O-H?O = 178°], which have two orientations within the cell and contain no significant carboxyl disorder.

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4-Amino-N-(4,6-di-methyl-pyrimidin-2-yl)benzene-sulfonamide-1,4-di-aza-bicyclo-[2.2.2]octane (2/1).

Project description:The asymmetric unit of the title co-crystal, C12H14N4O2S·0.5C6H12N2, comprises the sulfonamide mol-ecule and half a mol-ecule of 1,4-di-aza-bicyclo-[2.2.2]octane (DABCO), the latter being disposed about a crystallographic twofold rotation axis. In the sulfonamide mol-ecule, the aromatic rings are almost perpendicular to one another [dihedral angle = 75.01?(8)°]. In the crystal, mol-ecules are connected into a three-mol-ecule aggregate via amide-DABCO N-H?N hydrogen bonds, and these are connected into a three-dimensional architecture via amino-DABCO N-H?O and amino-pyrimidine N-H?N hydrogen bonds.

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