The molecule of the title compound, C15H9BrCl2O, is shown to be the E isomer, with the 3,4-dichlorobenzoyl and p-bromophenyl substituents in trans positions with respect to the chalcone olefin bond. The molecule is non-planar, the two aromatic rings forming a dihedral angle of 49.58 (1)°.
There are two crystallographically independent molecules in the asymmetric unit of the title compound, C18H12Br2N2O. In each molecule, one of the bromophenyl rings lies almost in the plane of pyrazole unit [dihedral angles of 5.8 (3)° in the first molecule 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 intermolecular C—H⋯O interactions. The crystal studied was a racemic twin.
In the title molecule, C29H30Br2N2O3, the piperazine ring has a chair conformation and the C=C double bond has an E conformation. The dihedral angle between the bromobenzene rings is 79.1 (3)°. In the crystal, molecules are linked through C—H⋯O and C—H⋯Br hydrogen bonds.
The title compound, C17H15BrO2, consists of two substituted benzene rings connected by a prop-2-en-1-one group. The molecule is nearly planar and adopts an E configuration. The dihedral angle between the two benzene rings is 8.51 (19)°. The enone plane makes dihedral angles of 11.06 (19) and 7.69 (19)°, respectively, with the bromophenyl and ethoxyphenyl rings. The molecules are linked by C—H⋯O hydrogen bonds to form a zigzag ribbon-like structure along the b direction. The crystal structure is stabilized by weak intra- and intermolecular C—H⋯O interactions.
In the title compound, C25H21BrN2O3·H2O, the benzimidazole fragment and the water molecule of crystallization are each disordered over two sets of sites of equal occupancy. The dihedral angles between the least-squares planes of the benzimidazole and the 3-ethoxy- and 4-bromobenzene rings are 86.9 (6) and 85.1 (1)°, respectively in one disorder component. The crystal packing is stabilized by intermolecular O—H⋯O, O—H⋯N and N—H⋯N hydrogen bonds, which link the molecules into chains along the a axis.
In the title compound, C28H28Br2N2O2, 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 bromobenzene rings is 83.1 (4)°. In the crystal, molecules are linked by C—H⋯O and C—H⋯Br hydrogen bonds.
The pyrazole ring in the title compound, C25H19BrN2O2, is almost planar (r.m.s. deviation = 0.003 Å) and forms dihedral angles of 7.56 (13) and 56.48 (13)° with the N- and C-bound benzene rings, respectively. The prop-2-en-1-one residue has an E conformation about the C=C double bond [1.328 (4) Å] and is almost coplanar with the pyrazole ring [C—C—C—C torsion angle = −174.4 (3)°]. A twist between the prop-2-en-1-one unit and the terminal benzene ring is evident [C—C—C—C torsion angle = −15.4 (4)°]. In the crystal, molecules are consolidated into a three-dimensional architecture by C—H⋯O, C—H⋯π and π–π [centroid–centroid separation = 3.7597 (16) Å] interactions.
In the title molecule, C21H14BrFN4O4, the mean planes of the two nitro groups form dihedral angles of 3.1 (2) and 7.1 (5)° with the benzene ring to which they are attached. The dinitro-substituted ring forms dihedral angles of 8.6 (2) and 71.9 (2)° with the bromo- and fluoro-substituted benzene rings, respectively. The dihedral angle between the bromo- and fluoro-substituted benzene rings is 80.6 (2)°. There is an intramolecular N—H⋯O hydrogen bond. In the crystal, pairs of weak C—H⋯O hydrogen bonds form inversion dimers. In addition, π–π stacking interactions between the bromo- and dinitro-substituted rings [centroid–centroid separation = 3.768 (2) Å] are observed.
The molecule of the title pyrazole derivative, C18H19BrN4S, is twisted. The central pyrazole ring, which adopts a flattened envelope conformation, is almost coplanar with the 4-bromophenyl ring, whereas it is inclined to the 4-(dimethylamino)phenyl ring making dihedral angles of 1.68 (6) and 85.12 (6)°, respectively. The dihedral angle between the two benzene rings is 86.56 (6)°. The dimethylamino group is slightly twisted from the attached benzene ring [C—C—N—C torsion angles = 8.4 (2) and 8.9 (2)°]. In the crystal, molecules are linked by intermolecular N—H⋯S hydrogen bonds into chains along . The crystal is further stabilized by C—H⋯π interactions.
The title compound, C17H15BrO2, adopts an E configuration. The dihedral angle between the two benzene rings is 10.09 (11)°. The enone plane makes dihedral angles of 12.05 (11) and 9.87 (11)°, respectively, with the bromophenyl and ethoxyphenyl rings. The ethoxy group is nearly coplanar with the attached benzene ring. In the crystal structure, the molecules are linked by C—H⋯O hydrogen bonds, forming a zigzag ribbon-like structure along the b-axis direction.
The structure of the title compound, C15H10BrClO, comprises two substituted benzene rings bridged by a prop-2-en-1-one group and exists in an E configuration about the C=N double bond. The dihedral angle formed between the 4-bromophenyl and 2-chlorophenyl rings is 23.77 (18)°. In the crystal structure, the molecules are linked by weak C—H⋯O interactions, forming a supramolecular zigzag chain. Intramolecular C—H⋯Cl and C—H⋯O hydrogen bonds are also present.
In the title molecule, C23H15BrO, the prop-2-en-1-one unit is planar and it makes dihedral angles of 20.9 (1) and 45.8 (1)°, respectively, with the 4-bromophenyl ring and the anthracene ring system. The interplanar angle between the 4-bromophenyl ring and the anthracene ring system is 35.52 (7)°. In the crystal structure, molecules are linked into dimers by C—H⋯Br hydrogen bonds, and the dimers are linked into a zigzag network parallel to the bc plane by weak C—H⋯O hydrogen bonds and C—H⋯π interactions involving the central benzene ring of the anthracene ring system.
In the title compound, C21H16BrFN2, 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, molecules are linked into a layer parallel to the bc plane through C—H⋯π interactions.
The title compound, C22H15BrO3S, crystallizes with four molecules in the asymmetric unit. The 4-bromophenyl rings are rotated out of the benzofuran planes, with dihedral angles for the four molecules of 20.8 (2), 17.8 (2), 23.5 (4) and 23.9 (4)°. The dihedral angles between the 3,4-methylenedioxyphenyl ring and the benzofuran plane are 13.5 (2), 7.1 (2), 18.6 (3) and 14.2 (3)° in the four molecules. The crystal structure is stabilized by weak nonclassical intermolecular C—H⋯O hydrogen bonds. The crystal structure also exhibits intermolecular aromatic π–π interactions between the benzene and furan rings and between the 4-bromophenyl and 3,4-methylenedioxyphenyl rings from molecules of the same type; the centroid–centroid distances are 3.92 (1) and 3.79 (1), 3.91 (1), 3.77 (1) and 3.77 (1), and 3.79 (1) and 3.75 (1)Å in the four molecules.
The molecule of the title chalcone derivative, C18H17BrO4, is twisted, the dihedral angle between the 4-bromophenyl and 2,4,6-trimethoxyphenyl rings being 39.17 (6)°. The three methoxy groups are oriented in two different conformations whereby two methoxy groups are coplanar, whereas the third is twisted with respect to the attached benzene ring [C—O—C—C torsion angles of −2.84 (18), −2.80 (18) and −9.31 (18)°]. Weak intramolecular C—H⋯O interactions generate two S(5) and one S(6) ring motifs. In the crystal structure, molecules are linked into supramolecular sheets parallel to the bc plane by weak C—H⋯O interactions. These sheets are stacked along the a axis. The crystal structure is further stabilized by weak C—H⋯π interactions.
The crystal structure of the title compound, C17H15BrO3, a chalcone derivative, exhibits two crystallographically independent molecules per asymmetric unit showing an E conformation about the ethylene double bond. In each molecule, the two phenyl rings are almost coplanar: the mean planes make dihedral angles of 9.3 (2) and 19.4 (2)°. In the crystal, molecules are linked through weak intermolecular C—H⋯O hydrogen bonds.
In the title compound, C19H17Cl2N3O2, there are three molecules (A, B and C) in the asymmetric unit and each differs in the conformation adopted. As a result of steric repulsion, the amide group is rotated with respect to both the dichlorophenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 44.5 (2) and 56.2 (2)°, respectively in A, 51.1 (2) and 54.1 (2)° in B, and 53.8 (2) and 54.6 (2)° in C. The dihedral angles between the dichlorophenyl and 2,3-dihydro-1H-pyrazol-4-yl rings are 54.8 (2), 76.2 (2) and 77.5 (2)° in molecules A, B and C, respectively, while the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings make dihedral angles of 45.3 (2), 51.2 (2) and 42.8 (2)°, respectively. In the crystal, two of the molecules are linked through N—H⋯O hydrogen bonding to an adjoining molecule, forming dimers of the R
2(10) type, while the third molecule forms such dimers with itself. C—H⋯O interactions link the dimers.
The asymmetric unit of the title compound, C15H10BrNO4S, contains two different conformers in which the benzisothiazole rings are essentially planar, with r.m.s. deviations of 0.012 and 0.017 Å. The mean planes of the benzene rings form dihedral angles 70.49 (13) and 72.79 (11)° with the benzisothiazole rings. The orientation of the Br atoms in the two conformers exhibit the most pronounced difference, with opposing orientations in the two molecules. The crystal structure is stabilized by π–π interactions between the benzene rings of the benzisothiazole moieties of one molecule and bromobenzene rings of the other molecule, with distances between the ring centroids of 3.599 (3) and 3.620 (3) Å, respectively. The crystal packing is further consolidated by pairs of weak intermolecular C—H⋯O hydrogen bonds, which form inversion dimers.
In the title compound, C20H18BrN5, the bromophenyl-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, molecules 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  direction, making π–π interactions possible between adjacent dimers [centroid–centroid distances = 3.7674 (16) and 3.7612 (17) Å]. There are also a number of C—H⋯π interactions present. The crystal is a nonmerohedral twin, with a minor twin fraction of 0.47.
In the structure of the title compound, C20H15BrN4O·C2H6O, the hydrogenated pyridinone ring adopts an envelope conformation. The dihedral angle between the bromo-substituted phenyl ring and the pyrazole ring is 79.6 (1)°, and that between the non-substituted phenyl ring and the pyrazole ring is 51.2 (1)°. In the crystal structure, molecules are linked via intermolecular N—H⋯O and O—H⋯N hydrogen bonds. A short intermolecular N⋯Br contact [3.213 (4) Å] is present in the crystal structure.
In the title compound, C16H11BrO3, the molecules adopt an E configuration with respect to the C=C double bond of the propenone unit. The 13 non-H atoms of the benzodioxole and propenone units are approximately coplanar (r.m.s. deviation = 0.027 Å) and the bromobenzene ring plane forms a dihedral angle of 10.8 (1)° to this plane. The structure is layered, with the molecules forming a herring-bone arrangement within each layer.
The asymmetric unit of the title compound, C17H11Cl3N2O2, contains two independent molecules; the pyrazole rings are oriented with respect to the chlorophenyl and dichlorophenyl rings at dihedral angles of 43.00 (3) and 65.06 (4)°, respectively, in one molecule, and 51.17 (3) and 69.99 (3)°, respectively, in the other. Pairs of intermolecular O—H⋯O hydrogen bonds link the molecules into dimers. In the crystal structure, there are π–π contacts between the pyrazole rings and dichlorophenyl rings [centroid–centroid distances = 3.859 (3) and 3.835 (3) Å].
In the title compound, C18H17BrO4, the dihedral angle between the 4-bromophenyl and 3,4,5-trimethoxyphenyl rings is 44.18 (6)°. In the crystal structure, the molecules are linked by C—H⋯O and C—H⋯π interactions.
The asymmetric unit of the title compound, C16H11BrN2O, contains two independent molecules with slightly different geometries. The 4-bromobenzene ring forms dihedral angles of 26.0 (2) and 39.9 (7)° with the pyrazole ring in the two molecules while the phenyl ring is oriented at 19.7 (5) and 7.3 (0)° with respect to the pyrazole ring.
In the title molecule, C24H16Cl2N2O, 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 molecule exists in a trans conformation with respect to the acyclic C=C bond. In the crystal, inversion dimers occur in which each molecule 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⋯π interactions.