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(E)-3-(4-Bromo-phen-yl)-3-[3-(4-bromo-phen-yl)-1H-pyrazol-1-yl]prop-2-enal.

ABSTRACT: There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C(18)H(12)Br(2)N(2)O. In each mol-ecule, one of the bromo-phenyl rings lies almost in the plane of pyrazole unit [dihedral angles of 5.8 (3)° in the first mol-ecule and and 5.1 (3)° in the second] while the other ring is approximately perpendicular to it [dihedral angles of 80.3 (3) and 76.5 (3)°]. The crystal packing shows inter-molecular C-H⋯O inter-actions. The crystal studied was a racemic twin.

SUBMITTER: Ramesh P

PROVIDER: S-EPMC2979980 | biostudies-literature | 2010 Jan

REPOSITORIES: biostudies-literature

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(E)-3-(4-Bromo-phen-yl)-3-[3-(4-bromo-phen-yl)-1H-pyrazol-1-yl]prop-2-enal.

Ramesh P P Manikannan Ramaiyan R Muthusubramanian S S Ravichandran K K Ponnuswamy M N MN

Acta crystallographica. Section E, Structure reports online 20100109 Pt 2

There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C(18)H(12)Br(2)N(2)O. In each mol-ecule, one of the bromo-phenyl rings lies almost in the plane of pyrazole unit [dihedral angles of 5.8 (3)° in the first mol-ecule and and 5.1 (3)° in the second] while the other ring is approximately perpendicular to it [dihedral angles of 80.3 (3) and 76.5 (3)°]. The crystal packing shows inter-molecular C-H⋯O inter-actions. The crystal studied was a racemic ...[more]

PMID: 21579715

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Project description:In the title mol-ecule, C(17)H(14)BrFN(2)O, the benzene rings form dihedral angles of 6.58 (6) and 85.31 (6)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0231 Å). The latter ring is planar with a maximum deviation of 0.032 (1) Å The dihedral angle between the benzene rings is 78.75 (6)°. In the crystal, weak C-H⋯O and C-H⋯F hydrogen bonds link the mol-ecules into corrugated layers parallel to the ab plane.

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Project description:In the title compound, C(20)H(18)BrN(5), the bromo-phenyl-substituted quinazoline unit is essentially planar [maximum deviation = 0.098 (3) Å] and makes a dihedral angle of 56.04 (14)° with the imidazole ring. In the crystal, mol-ecules are associated by pairs of N-H⋯N hydrogen bonds to form inversion dimers. All the quinazoline planar systems are oriented almost perpendicular to the [110] direction, making π-π inter-actions possible between adjacent dimers [centroid-centroid distances = 3.7674 (16) and 3.7612 (17) Å]. There are also a number of C-H⋯π inter-actions present. The crystal is a nonmerohedral twin, with a minor twin fraction of 0.47.

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Project description:In the title compound, C(19)H(18)BrFN(2)O, the benzene rings form dihedral angles of 5.38 (7) and 85.48 (7)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0849 Å), which approximates to an envelope conformation with the -CH(2)- group as the flap. The dihedral angle between the benzene rings is 82.86 (7)°. In the crystal, C-H⋯F and C-H⋯O hydrogen bonds link the mol-ecules to form inversion dimers and together these generate chains along [011]. The crystal packing also features C-H⋯π inter-actions.

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5-Bromo-2-[5-(4-nitro-phen-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]pyrimidine.

Project description:In the title pyrazoline compound, C(19)H(14)BrN(5)O(2), the essentially planar pyrazoline and pyrimidine rings [maximum deviations = 0.013 (1) and 0.009 (1) Å, respectively] are inclined slightly to one another, making a dihedral angle of 10.81 (10)°. The nitro-benzene unit is almost perpendicular to the attached pyrazoline ring, as indicated by the dihedral angle of 84.61 (8)°. In the crystal structure, inter-molecular C-H⋯N contacts link the mol-ecules into dimers in an anti-parallel manner. These dimers are further linked into one-dimensional chains along the b axis via C-H⋯O contacts. The crystal structure is consolidated by three different inter-molecular π-π inter-actions [range of centroid-centroid distances = 3.5160 (11)-3.6912 (11) Å].

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