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1-[Bicyclo-[4.2.0]octa-1(6),2,4-trien-3-yl]-3-(but-3-en-yl)imidazolium bromide.

ABSTRACT: In the title compound, C(15)H(17)N(2) (+)·Br(-), the cyclo-butene and benzene rings are coplanar. The dihedral angle between the benzene and imidazolium rings is 21.2?(3)°. In the crystal structure, the C(15)H(17)N(2) (+) and Br(-) ions are linked into a zigzag chain along the b axis by C-H?Br hydrogen bonds, and weak C-H?? inter-actions involving the benzene ring of a screw-related cation.

SUBMITTER: Zhu FH

PROVIDER: S-EPMC2960419 | biostudies-literature | 2008 Jan

REPOSITORIES: biostudies-literature

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1-[Bicyclo-[4.2.0]octa-1(6),2,4-trien-3-yl]-3-(but-3-en-yl)imidazolium bromide.

Zhu Fang-Hua FH Yang Jun-Xiao JX Zhang Lin L Xie Ru-Gang RG

Acta crystallographica. Section E, Structure reports online 20080111 Pt 2

In the title compound, C(15)H(17)N(2) (+)·Br(-), the cyclo-butene and benzene rings are coplanar. The dihedral angle between the benzene and imidazolium rings is 21.2 (3)°. In the crystal structure, the C(15)H(17)N(2) (+) and Br(-) ions are linked into a zigzag chain along the b axis by C-H⋯Br hydrogen bonds, and weak C-H⋯π inter-actions involving the benzene ring of a screw-related cation. ...[more]

PMID: 21201460

Similar Datasets

1-[Bicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3-[bicyclo[4.2.0]octa-1(6),2,4-trien-3-yl-methyl]imidazolium hexa-fluoro-phos-phate.

Project description:In the title compound, C(20)H(19)N(2) (+)·PF(6) (-), the two benzocyclo-butene units are essentially planar and they form dihedral angles of 38.0?(2) and 72.7?(2)°, with the central imidazolium ring. In the crystal structure, weak C-H?? and ?--? stacking inter-actions [centroid-centroid distance = 3.742?(2)?Å] contribute to the stability of the crystal structure. The PF(6) (-) ion is disordered over two positions with site occupancies of 0.869?(9) and 0.131?(9).

| S-EPMC2960209 | biostudies-literature

(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.

| S-EPMC2961230 | biostudies-literature

1,3-Bis[(6-methyl-2-pyrid-yl)meth-yl]imidazolium bromide.

Project description:The title compound, C(17)H(19)N(4) (+)·Br(-), is built up from 1,3-bis-[(6-methyl-2-pyridin-yl)meth-yl]imidazolium cations and bromide anions. Each of two 6-methyl-2-pyridyl rings is rotated out of the imidazole plane, making dihedral angles of 79.90?(9) and 86.40?(9)°. The packing is consolidated by aromatic ?-? inter-actions between the pyridine rings of neighbouring mol-ecules [centroid-centroid distance = 3.554?(2)?Å] and by weak C-H?N and C-H?Br hydrogen bonds.

| S-EPMC2968481 | biostudies-literature

A shape changing tandem Rh(CNC) catalyst: preparation of bicyclo[4.2.0]octa-1,5,7-trienes from terminal aryl alkynes.

Project description:The preparation of a range of tetraaryl-substituted bicyclo[4.2.0]octa-1,5,7-trienes using a one-pot procedure starting from terminal aryl alkynes and catalysed by a rhodium(i) complex is reported. This synthesis proceeds by a reaction sequence involving head-to-tail homocoupling of the terminal alkyne and zipper annulation of the resulting gem-enyne. The rhodium catalyst employed is notable for the incorporation of a flexible NHC-based pincer ligand, which is suggested to interconvert between mer- and fac-coordination modes to fulfil the orthogonal mechanistic demands of the two transformations. Evidence for this interesting auto-tandem action of the catalyst is provided by reactions of the precatalyst with model substrates, corroborating proposed intermediates in both component cycles, and norbornadiene, which reversibly captures the change in pincer ligand coordination mode, along with a DFT-based computational analysis.

| S-EPMC7053420 | biostudies-literature

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.

| S-EPMC3414279 | biostudies-literature

1,3,4,6-Tetra-chloro-7,7-bis-(4-chloro-phen-yl)bicyclo-[4.2.0]oct-3-ene-2,5-dione.

Project description:The title compound, C(20)H(10)Cl(6)O(2), a quinone derivative, was obtained by the irradiation of 2,3,5,6-tetra-chloro-benzo-quinone and 4,4'-(ethene-1,1-di-yl)bis-(chloro-benzene). The six- and four-membered rings are fused in a cis configuration. The dihedral angle between them is 53.4?(3)°.

| S-EPMC2959757 | biostudies-literature

1,3-Bis(2-cyano-benz-yl)imidazolium bromide.

Project description:In the title salt, C(19)H(15)N(4) (+)·Br(-), the central imidazole ring makes dihedral angles of 83.1?(2) and 87.6?(2)° with the terminal benzene rings. The dihedral angle between the terminal benzene rings is 6.77?(19)°; the cyanide substituents have an anti orientation. In the crystal, the cations and anions are linked via C-H?N and C-H?Br hydrogen bonds, forming sheets lying parallel to the ac plane.

| S-EPMC3239090 | biostudies-other

Bicyclo-[2.2.1]hept-2-en-7-yl 4-bromo-benzoate.

Project description:The structure of the title compound, C(14)H(13)BrO(2), which contains a norbornenyl group and a 4-bromo-benzoate ester at the single C-atom bridge, has been redetermined [see McDonald & Trotter (1965 ?). Acta Cryst.19, 456-463] to modern standards to establish high-precision geometrical data to compare with norbornyl and other tetra-cyclic 4-bromo-benzoates. Possible structural evidence is sought to help explain solvolytic reactivities.

| S-EPMC3394005 | biostudies-literature

Gold(I)-catalyzed formation of bicyclo[4.2.0]oct-1-enes.

Project description:Gold(I) catalysts effectively promote the Cope rearrangement of acyclic 1,5-dienes bearing a terminal cyclopropylidene. When this methodology is applied to cyclic substrates an unexpected transformation occurs, resulting in the formation of a tricyclic compound incorporating a bicyclo[4.2.0]oct-1-ene core, a portion of which is found in a number of natural products. Density functional theory calculations (M06 and M06-2X) reveal insight into the mechanism and thermodynamics of this unique transformation.

| S-EPMC3788353 | biostudies-literature

1-(Prop-2-en-1-yl)-3-[(trimethyl-sil-yl)meth-yl]benzimidazolium bromide monohydrate.

Project description:In the title compound, C(14)H(21)N(2)Si(+)·Br(-)·H(2)O, the benzimidazole ring system is almost planar [maximum deviation = 0.021?(2)?Å]. In the crystal, O-H?Br and C-H?O hydrogen bonds link the ions via the O atoms of the water mol-ecules. In addition, there are ?-? stacking inter-actions between the centroids of the benzene and imidazole rings of the benzimidazole ring system [centroid-centroid distances = 3.521?(3) and 3.575?(2)?Å].

| S-EPMC3008061 | biostudies-literature

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