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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 |

REPOSITORIES: biostudies-literature

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

Project description:In the title compound, C(18)H(12)Cl(2)N(2)O, the pyrazole ring is almost planar [r.m.s. deviation = 0.002?Å] while the two chloro-phenyl rings are twisted out from the plane of the pyrazole ring, making dihedral angles of 5.3?(1) and 65.34?(4)°. In the crystal, centrosymmetric R(2) (2)(24) dimers are formed about crystallographic inversion centres through a pair of C-H?Cl inter-actions. These dimers are further linked through a C-H?O hydrogen bond, forming a C(8) chain extending along the a axis. C-H?? inter-actions are also observed.

| S-EPMC2983380 | biostudies-literature

(E)-3-(4-Meth-oxy-phen-yl)-3-[3-(4-meth-oxy-phen-yl)-1H-pyrazol-1-yl]prop-2-enal.

Project description:In the title mol-ecule, C20H18N2O3, the pyrazole ring forms a dihedral angle of 2.2?(1)° with its meth-oxy-phenyl substituent and a dihedral angle of 67.2?(1)° with the benzene substituent on the propenal unit. In the crystal, mol-ecules are connected by weak C-H?O hydrogen bonds, forming R 2 (2)(26) and R 2 (2)(28) cyclic dimers that lie about crystallographic inversion centres. These dimers are further linked through C-H?O and C-H?N hydrogen bonds, forming C(8), C(9), C(10) and C(16) chain motifs. These primary motifs are further linked to form secondary C 2 (2)(15) chains and R 2 (2)(18) rings.

| S-EPMC3629636 | biostudies-literature

(E)-3-[3-(4-Bromo-phen-yl)-1-phenyl-1H-pyrazol-4-yl]-1-(2,4-dichloro-phen-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(24)H(15)BrCl(2)N(2)O, the dihedral angles betwen the pyrazole ring and its N-bonded phenyl (A) and C-bonded bromo-benzene (B) rings are 10.34?(16) and 40.95?(15)°, respectively. The dihedral angle between rings A and B is 56.89?(17)°. The title mol-ecule exists in a trans conformation with respect to the acyclic C=C bond. In the crystal, mol-ecules are linked into inversion dimers by pairs of C-H?O hydrogen bonds, generating R(2) (2)(14) loops. The crystal structure is further consolidated by C-H?? inter-actions.

| S-EPMC3247489 | biostudies-literature

2-(4-Bromo-phen-yl)-N-[3-(1H-imidazol-1-yl)prop-yl]quinazolin-4-amine.

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 ?-? 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?? inter-actions present. The crystal is a nonmerohedral twin, with a minor twin fraction of 0.47.

| S-EPMC3394037 | biostudies-literature

1-[5-(4-Bromo-phen-yl)-3-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one.

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?? inter-actions.

| S-EPMC3435682 | biostudies-literature

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].

| S-EPMC2972095 | biostudies-literature

(E)-1-(2,4-Dichloro-phen-yl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(24)H(16)Cl(2)N(2)O, the dihedral angles between the pyrazole ring and its N- and C-bonded phenyl rings are 7.06?(10) and 53.15?(10)°, respectively. The dihedral angle between the two pendant rings is 52.32?(10)°. The mol-ecule exists in a trans conformation with respect to the acyclic C=C bond. In the crystal, inversion dimers occur in which each mol-ecule is linked to the other by two C-H?O hydrogen bonds to the same acceptor O atom. There are also short Cl?Cl contacts [3.3492?(9)?Å] and C-H?? inter-actions.

| S-EPMC3247488 | biostudies-literature

(2E)-1-(2,4-Dichloro-phen-yl)-3-[3-(4-nitro-phen-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-en-1-one.

Project description:In the title compound, C(24)H(15)Cl(2)N(3)O(3), the C=C double bond is E configured. The 1-phenyl-1H-pyrazole moiety is roughly planar (r.m.s. deviation of all fitted non-H atoms = 0.0780?Å), but the mean planes of the two components are inclined at an angle of 9.95?(7)°. The mean plane defined by the non-H atoms of the 1H-pyrazole ring encloses angles of 9.95?(7), 24.54?(6) and 43.02?(6)° with the mean planes of the different benzene rings. In the crystal, C-H?O contacts are present and result in the formation of a double-layer two-dimensional network lying parallel to (110). The shortest inter-centroid distance between two aromatic systems is 3.5455?(7)?Å and is apparent between two pyrazole systems. Further ?-? inter-actions are manifest between a pair of 4-nitro-phenyl rings [centroid-to-centroid distance = 3.6443?(7)?Å] and a pair of 2,4-dichloro-phenyl rings [centroid-to-centroid distance = 3.7797?(7)?Å].

| S-EPMC3295416 | biostudies-literature

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

Project description:The title compound, C(15)H(10)Br(2)O, is a chalcone with 2-bromo-phenyl and 4-bromo-phenyl rings bonded to opposite sides of a propenone group. The dihedral angle between mean planes of the benzene rings is 71.3 (1)°. The angle between the mean plane of the prop-2-ene-1-one group and the mean planes of the 2-bromo-phenyl and 4-bromo-phenyl rings are 64.2 (9) and 71.3 (1)°, respectively. A weak inter-molecular C-H⋯O inter-action and two weak C-Br⋯π inter-actions are observed, which contribute to the stability of the crystal packing.

| S-EPMC3006939 | biostudies-literature

4-{1-[4-(4-Bromo-phen-yl)-1,3-thia-zol-2-yl]-5-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-3-yl}-5-methyl-1-(4-methyl-phen-yl)-1H-1,2,3-triazole.

Project description:In the title compound, C(28)H(22)BrFN(6)S, the central pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angles between the least-squares plane through this ring and the adjacent thia-zole [18.81?(15)°] and triazole [1.83?(16)°] rings indicate a twist in the mol-ecule. A further twist is evident by the dihedral angle of 64.48?(16)° between the triazole ring and the attached benzene ring. In the crystal, C-H?N, C-H?F, C-H?? and ?-? inter-actions [occurring between the thia-zole and triazole rings, centroid-centroid distance = 3.571?(2)?Å] link mol-ecules into a three-dimensional architecture. The sample studied was a non-merohedral twin; the minor twin component refined to 47.16?(7)%.

| S-EPMC3379506 | biostudies-literature

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