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3-(4-Bromo-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

ABSTRACT: The asymmetric unit of the title compound, C16H11BrN2O, contains two independent mol-ecules with slightly different geometries. The 4-bromo-benzene ring forms dihedral angles of 26.0 (2) and 39.9 (7)° with the pyrazole ring in the two mol-ecules while the phenyl ring is oriented at 19.7 (5) and 7.3 (0)° with respect to the pyrazole ring.

SUBMITTER: Elkady M

PROVIDER: S-EPMC3588988 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature

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3-(4-Bromo-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

Elkady Mahmoud M Keck Peter R W E F PR Schollmeyer Dieter D Laufer Stefan S

Acta crystallographica. Section E, Structure reports online 20121124 Pt 12

The asymmetric unit of the title compound, C16H11BrN2O, contains two independent mol-ecules with slightly different geometries. The 4-bromo-benzene ring forms dihedral angles of 26.0 (2) and 39.9 (7)° with the pyrazole ring in the two mol-ecules while the phenyl ring is oriented at 19.7 (5) and 7.3 (0)° with respect to the pyrazole ring. ...[more]

PMID: 23476224

Similar Datasets

3-(4-Bromo-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C(16)H(11)BrN(2)O, the phenyl and chloro-benzene rings are twisted out of the mean plane of the pyrazole ring, forming dihedral angles of 13.70?(10) and 36.48?(10)°, respectively. The carbaldehyde group is also twisted out of the pyrazole plane [the C-C-C-O torsion angle is 7.9?(3)°]. A helical supra-molecular chain along the b axis and mediated by C-H?O inter-actions is the most prominent feature of the crystal packing.

| S-EPMC3201369 | biostudies-other

3-(4-Bromo-phen-yl)-1-(4-chloro-benz-yl)-1H-pyrazole-5-carbaldehyde.

Project description:The title compound, C(17)H(12)BrClN(2)O, was synthesized by oxidation of [3-(4-bromo-phen-yl)-1-(4-chloro-benz-yl)-1H-pyrazol-5-yl]methanol under mild conditions. The pyrazole ring makes dihedral angles of 3.29 (9) and 74.91 (4)°, respectively, with the bromo-phenyl and chloro-phenyl rings.

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3-(4-Meth-oxy-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:Four independent mol-ecules comprise the asymmetric unit of the title compound, C(17)H(14)N(2)O(2). The central pyrazoline ring is flanked by an N-bound benzene ring and a C-bound meth-oxy-substituted benzene ring. The greatest difference between the independent mol-ecules is found in the relative orientations of the benzene rings with the range of dihedral angles being 23.59?(6)-42.55?(6)°. In the crystal, extensive C-H?O inter-actions link mol-ecules into layers parallel to (02[Formula: see text]) and these are linked by C-H?? contacts.

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3-(3-Chloro-2-hy-droxy-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C(16)H(11)ClN(2)O(2), the pyrazole ring makes dihedral angles of 11.88?(13) and 22.33?(13)° with the 3-chloro-2-hy-droxy-benzene group and phenyl rings, respectively. The phenolic hy-droxy group forms an intra-molecular O-H?N hydrogen bond with the imine N atom of the pyrazole unit. The formyl group is virtually coplanar with the pyrazole ring [dihedral angle = 4.5?(19)°] and acts as an acceptor in an intra-molecular C-H?O hydrogen bond closing seven-membered ring. In the crystal, adjacent mol-ecules are linked through C-H?O hydrogen bonds into infinite chains along the b axis.

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5-(4-Bromo-phen-yl)-3-(4-fluoro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(21)H(16)BrFN(2), the fluoro-substituted benzene ring is disordered over two orientations about the C-F bond and the C-C bond between the benzene and pyrazole groups with a site-occupancy ratio of 0.516 (8):0.484 (8). The central pyrazole ring [maximum deviation = 0.035 (3) Å] makes dihedral angles of 22.4 (2), 11.0 (2), 77.19 (16) and 7.44 (17)° with the two disorder components of the benzene ring, the bromo-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol-ecules are linked into a layer parallel to the bc plane through C-H⋯π inter-actions.

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3-(4-Chloro-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C(16)H(11)ClN(2)O, the chloro-substituted phenyl ring is disordered over two positions with refined site occupancies of 0.503?(2) and 0.497?(2). The dihedral angle between the pyrazole and phenyl rings is 7.93?(7)°. The pyrazole ring also forms dihedral angles of 24.43?(9)° and 28.67?(9)° with the disordered chloro-substituted benzene ring. In the crystal, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds, generating R(2) (1)(7) and R(2) (2)(10) ring motifs. ?-? inter-actions between the pyrazole and phenyl rings [centroid-centroid distance = 3.758?(1)?Å] further stabilize the crystal structure.

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3-Methyl-5-phen-oxy-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C(17)H(14)N(2)O(2), the pyrazole ring makes dihedral angles of 73.67?(4) and 45.99?(4)°, respectively, with the adjacent phenyl and phen-oxy rings. In the crystal, there are no classical hydrogen bonds, but a weak C-H?? inter-action is observed.

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1-Phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title mol-ecule, C(10)H(8)N(2)O, the five- and six-membered rings form a dihedral angle of 10.14?(9)°. The aldehyde group is almost coplanar with the pyrazole ring to which it is connected [O-C-C-C torsion angle = -179.35?(17)°]. In the crystal, inversion dimers are linked by four C-H?O inter-actions as the carbonyl O atom accepts two such bonds. The dimeric aggregates are linked into supra-molecular layers in the ac plane by C-H?? and ?-? [ring centroid(pyrrole)?ring centroid(phen-yl) = 3.8058?(10)?Å] inter-actions.

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5-(4-Chloro-phen-oxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C17H13ClN2O2, the phenyl and chloro-benzene rings are inclined to the central pyrazole ring at 40.84?(9) and 65.30?(9)°, respectively. In the crystal, pairs of C-H?? inter-actions link the mol-ecules into inversion dimers and C-H?O hydrogen bonds link these dimers into columns extended in [010]. The crystal packing exhibits short inter-molecular O?Cl contacts of 3.0913?(16)?Å.

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3,5-Bis(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde.

Project description:In the title mol-ecule, C(16)H(12)F(2)N(2)O, the pyrazole ring adopts a slight envelope conformation with the methyl-ene C atom deviating by 0.114?(3)?Å from the mean plane of the other four atoms [maximum deviation = 0.021?(3)?Å]. The dihedral angles between the four essentially planar atoms of the pyrazole ring and the fluoro-substituted benzene rings are 2.6?(2) and 82.2?(2)°. The dihedral angle between the two benzene rings is 83.7?(2)°. The crystal packing is stabilized by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3120319 | biostudies-literature

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