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(E)-1-{4-[Bis(4-bromo-phen-yl)meth-yl]piperazin-1-yl}-3-(4-methyl-phen-yl)prop-2-en-1-one.

ABSTRACT: In the title compound, C(27)H(26)Br(2)N(2)O, the piperazine ring adopts a chair conformation with the N-C bonds in equatorial orientations. The C=C double bond has an E configuration. The dihedral angle between the bromo-benzene rings is 83.0?(4)°. In the crystal, inversion dimers linked through pairs of C-H?O hydrogen bonds generate R(2) (2)(10) loops.

SUBMITTER: Zhong Y

PROVIDER: S-EPMC3297328 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

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(E)-1-{4-[Bis(4-bromo-phen-yl)meth-yl]piperazin-1-yl}-3-(4-methyl-phen-yl)prop-2-en-1-one.

Zhong Yan Y Zhang Xiaoping X Wu Bin B

Acta crystallographica. Section E, Structure reports online 20120204 Pt 3

In the title compound, C(27)H(26)Br(2)N(2)O, the piperazine ring adopts a chair conformation with the N-C bonds in equatorial orientations. The C=C double bond has an E configuration. The dihedral angle between the bromo-benzene rings is 83.0 (4)°. In the crystal, inversion dimers linked through pairs of C-H⋯O hydrogen bonds generate R(2) (2)(10) loops. ...[more]

PMID: 22412518

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(E)-1-{4-[Bis(4-bromo-phen-yl)meth-yl]piperazin-1-yl}-3-(4-bromo-phen-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(26)H(23)Br(3)N(2)O, the piperazine ring adopts a chair conformation and the C=C double bond has an E configuration. In the crystal, mol-ecules are linked through weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3239003 | biostudies-literature

(E)-1-{4-[Bis(4-meth-oxy-phen-yl)meth-yl]piperazin-1-yl}-3-(4-methyl-phen-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(29)H(32)N(2)O(3), the piperazine ring has a chair conformation. The amide N atom is almost planar (bond angle sum = 359.5°), whereas the other N atom is clearly pyramidal (bond angle sum = 330.4°). The dihedral angle between the meth-oxy-benzene rings is 81.29?(16)°. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds.

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(E)-1-{4-[Bis(4-bromo-phen-yl)meth-yl]piperazin-1-yl}-3-(4-eth-oxy-3-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(29)H(30)Br(2)N(2)O(3), the piperazine ring has a chair conformation and the C=C double bond has an E conformation. The dihedral angle between the bromo-benzene rings is 79.1?(3)°. In the crystal, mol-ecules are linked through C-H?O and C-H?Br hydrogen bonds.

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(E)-1-{4-[Bis(4-meth-oxy-phen-yl)meth-yl]piperazin-1-yl}-3-(4-fluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(28)H(29)FN(2)O(3), the conformation about the ethene bond is E. The piperazine ring adopts a chair conformation. In the crystal, mol-ecules are linked by inter-molecular C-H⋯O hydrogen bonds.

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(2E)-3-(3-Bromo-4-meth-oxy-phen-yl)-1-(4-methyl-phen-yl)prop-2-en-1-one.

Project description:The overall shape of the mol-ecule of the title compound, C(17)H(15)BrO(2), can be described by the dihedral angles between three planar fragments: 1-bromo-2-meth-oxy-phenyl ring [maximum deviation = 0.003 (2) Å], the central prop-2-en-1-one chain [maximum deviation = 0.005 (2) Å], and the methyl-phenyl ring [maximum deviation = 0.004 (2) Å]. The terminal planes are twisted by 10.37 (12)°, while the central plane is almost coplanar with the methyl-phenyl ring [3.30 (13)°], but the dihedral angle with the other phenyl ring is significantly larger [8.76 (16)°]. In the crystal, mol-ecules are linked into chains along [001] by three C-H⋯O hydrogen bonds. These chains inter-act with each other by means of weak π-π contacts [centroid-centroid distances = 3.73 (1) and 3.44 (1) Å]. An inter-molecular C-H⋯Br inter-action also occurs.

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(E)-1-{4-[Bis(4-fluoro-phen-yl)meth-yl]piperazin-1-yl}-3-(4-eth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(28)H(28)F(2)N(2)O(2), the ethene bond exhibits an E conformation and the piperazine ring adopts a chair conformation. The amide-N atom of the piperazine ring is almost planar (bond-angle sum = 358.8°) whereas the other N atom is clearly pyramidal (bond-angle sum = 330.5°). The dihedral angle between the fluoro-benzene rings is 76.36 (17)°. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R(2) (2)(22) loops.

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(E)-1-{4-[Bis(4-meth-oxy-phen-yl)meth-yl]piperazin-1-yl}-3-(3,4-dieth-oxy-phen-yl)prop-2-en-1-one ethanol disolvate.

Project description:The asymmetric unit of the title compound, C(32)H(38)N(2)O(5)·2C(2)H(6)O, contains one main mol-ecule and two solvent mol-ecules, which inter-act via inter-molecular O-H⋯O hydrogen bonds. The piperazine ring adopts a chair conformation. The crystal packing exhibits weak inter-molecular C-H⋯O hydrogen bonds and voids of 31 Å(3).

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(E)-1-{4-[Bis(4-bromo-phen-yl)meth-yl]piperazin-1-yl}-3-(4-eth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(28)H(28)Br(2)N(2)O(2), the C=C double bond has an E configuration and the piperazine ring has a chair conformation, with the N-C bonds in equatorial orientations. The dihedral angle between the bromo-benzene rings is 83.1?(4)°. In the crystal, mol-ecules are linked by C-H?O and C-H?Br hydrogen bonds.

| S-EPMC3297327 | biostudies-other

(E)-1-(4-Bromo-phen-yl)-3-(2-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(16)H(13)BrO(2), the dihedral angle between the mean planes of the meth-oxy- and bromo-substituted benzene rings is 24.6?(1)°. The angles between the mean plane of the prop-2-en-1-one group and the 4-bromo-phenyl and 2-meth-oxy-phenyl ring planes are 18.8?(1) and 6.0?(1)°, respectively.

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(2E)-1-(2-Bromo-phen-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(16)H(13)BrO(2), two benzene rings form a dihedral angle of 44.3?(9)°. In the crystal, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into chains propagating in [010]. The crystal packing also exhibits short Br?Br contacts of 3.4787?(8)?Å. A comparison of the DFT-optimized gas-phase mol-ecular geometry with that in the crystal structure revealed only small differences.

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