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1.  1-(4-Bromo­phen­yl)-3-(4-ethoxy­phen­yl)­prop-2-en-1-one 
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.
doi:10.1107/S1600536808021776
PMCID: PMC2962165  PMID: 21203245
2.  4-[2,3-Dibromo-3-(4-bromo­phen­yl)propano­yl]-2-phenyl-1,2,3-oxadiazol-2-ium-5-olate 
In the title compound, C17H11Br3N2O3, the whole mol­ecule is disordered over two positions with a refined occupancy ratio of 0.770 (5):0.230 (5). In the major component, the 1,2,3-oxadiazo­lidine ring is essentially planar [maximum deviation = 0.017 (6) Å] and makes dihedral angles of 22.5 (3) and 70.2 (3)° with the 4-bromo­phenyl and phenyl rings, respectively. In the minor component, the corresponding values are 18.9 (11) and 84.9 (12)°. In the crystal, inter­molecular C—H⋯Br hydrogen bonds link the mol­ecules into ribbons along [010]. There is a short O⋯N contact [2.83 (3) Å] in the minor component. In the major component, the mol­ecular structure is stabilized by an intra­molecular C—H⋯O hydrogen bond, which forms an S(6) ring motif.
doi:10.1107/S1600536810040493
PMCID: PMC3009087  PMID: 21589008
3.  (2E)-3-{4-[(1H-1,3-Benzimidazol-2-yl)meth­oxy]-3-eth­oxy­phen­yl}-1-(4-bromo­phen­yl)prop-2-en-1-one monohydrate 
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.
doi:10.1107/S1600536811008154
PMCID: PMC3099940  PMID: 21754118
4.  4-Bromo­benzoic acid–6-(4-bromo­phen­yl)-3-methyl-1,2,4-triazolo[3,4-b][1,3,4]thia­diazole (1/1) 
In the title 1:1 co-crystal, C10H7BrN4S·C7H5BrO2, the triazolothia­diazole system is approximately planar [with a maximum deviation of 0.030 (4) Å] and forms a dihedral angle of 8.6 (1)° with the bromo­phenyl ring. In the carb­oxy­lic acid mol­ecule, the carboxyl group is rotated by 6.4 (3)° out of the benzene ring plane. The crystal structure features O—H⋯N and C—H⋯O hydrogen bonds, π–π stacking inter­actions [centroid–centroid distances = 3.713 (2), 3.670 (2) and 3.859 (3) Å] and short S⋯N [2.883 (4) Å] contacts.
doi:10.1107/S1600536812012184
PMCID: PMC3344123  PMID: 22606126
5.  3-(2-Bromo­phen­yl)thia­zolo[3,2-a]benzimidazole 
The title compound, C15H9BrN2S, was prepared by the reaction of 1-bromo-2-(2,2-dibromo­vin­yl)benzene with 1H-benzo[d]imidazole-2(3H)-thione. The thia­zolo[3,2-a]benz­imidazole fused-ring system is nearly planar, the maximum atomic deviation being 0.049 (4) Å. This mean plane is oriented at a dihedral angle of 71.55 (17)° with respect ot the bromo­phenyl ring. π–π stacking is observed in the crystal structure, the centroid–centroid distance between the thia­zole and imidazole rings of adjacent mol­ecules being 3.582 (2) Å.
doi:10.1107/S1600536811034842
PMCID: PMC3200872  PMID: 22065022
6.  6-(4-Bromo­phen­yl)-2-eth­oxy-4-(4-ethoxy­phen­yl)nicotinonitrile 
The mol­ecule of the title nicotinonitrile derivative, C22H19BrN2O2, is non-planar, the central pyridine ring making dihedral angles of 7.34 (14) and 43.56 (15)° with the 4-bromo­phenyl and 4-ethoxy­phenyl rings, respectively. The eth­oxy group of the 4-ethoxy­phenyl is slightly twisted from the attached benzene ring [C—O—C—C = 174.2 (3)°], whereas the eth­oxy group attached to the pyridine ring is in a (+)syn-clinal conformation [C—O—C—C = 83.0 (3)°]. A weak intra­molecular C—H⋯N inter­action generates an S(5) ring motif. In the crystal structure, the mol­ecules are linked by weak inter­molecular C—H⋯N inter­actions into screw chains along the b axis. These chains stacked along the a axis. π–π inter­actions with centroid–centroid distances of 3.8724 (16) and 3.8727 (16) Å are also observed.
doi:10.1107/S1600536809051861
PMCID: PMC2980143  PMID: 21580178
7.  (2E)-4-(4-Bromo­phen­yl)-2-{(2Z)-[1-(4-methyl­phen­yl)ethyl­idene]hydrazinyl­idene}-3-phenyl-2,3-di­hydro-1,3-thia­zole 
In the title compound, C24H20BrN3S, the di­hydro­thia­zole ring is approximately planar, with a maximum deviation of 0.008 (2) Å, and is twisted with respect to the 4-bromo­phenyl ring, the phenyl ring and methyl­phenyl ring, making dihedral angles of 47.96 (8), 59.52 (9) and 16.96 (9)°, respectively. In the crystal, weak C—H⋯π inter­actions link inversion-related mol­ecules into supra­molecular dimers.
doi:10.1107/S1600536813025506
PMCID: PMC3790424  PMID: 24098243
8.  2-[2-(2-Bromo­phen­yl)-2-oxoeth­yl]-1λ6,2-benzothia­zole-1,1,3-trione 
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.
doi:10.1107/S1600536812022428
PMCID: PMC3379449  PMID: 22719647
9.  (2E)-1-(2-Bromo­phen­yl)-3-(4-bromo­phen­yl)prop-2-en-1-one 
The title compound, C15H10Br2O, is a chalcone with 2-bromo­phenyl and 4-bromo­phenyl 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-bromo­phenyl and 4-bromo­phenyl rings are 64.2 (9) and 71.3 (1)°, respectively. A weak inter­molecular C—H⋯O inter­action and two weak C—Br⋯π inter­actions are observed, which contribute to the stability of the crystal packing.
doi:10.1107/S1600536810022956
PMCID: PMC3006939  PMID: 21587921
10.  3-(4-Bromo­phen­yl)-5-[4-(dimethyl­amino)­phen­yl]-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
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 [20]. The crystal is further stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536811006106
PMCID: PMC3052174  PMID: 21522446
11.  (4S,5S)-2-(2-Bromo­phen­yl)-1,3-dioxolane-4,5-dicarboxamide 
The asymmetric unit of the title compound, C11H11BrN2O4, contains two crystallographically independent mol­ecules in which the bromo­phenyl rings are oriented at dihedral angles of 39.28 (3)°. The dioxolane rings adopt envelope conformations. Intra­molecular N—H⋯O hydrogen bonds result in the formation of four five-membered rings, having planar and envelope conformations. In the crystal structure, inter­molecular N—H⋯O hydrogen bonds link mol­ecules into chains along the b axis, forming R 2 2(8) ring motifs.
doi:10.1107/S1600536809010009
PMCID: PMC2969105  PMID: 21582560
12.  3-(4-Bromo­phen­yl)quinazolin-4(3H)-one 
In the title compound, C14H9BrN2O, the quinazoline unit is essentially planar, with a mean deviation of 0.058 (2) Å from the least-squares plane defined by the ten constituent ring atoms. The dihedral angle between the mean plane of the quinazoline ring system and the 4-bromo­phenyl ring is 47.6 (1)°. In the crystal, mol­ecules are linked by inter­molecular C—H⋯N and C—H⋯O hydrogen bonds, forming infinite chains of alternating R 2 2(6) dimers and R 2 2(14) ring motifs.
doi:10.1107/S1600536811040736
PMCID: PMC3247341  PMID: 22219959
13.  2-(4-Bromo­phen­yl)-N-[3-(1H-imidazol-1-yl)prop­yl]quinazolin-4-amine 
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 [110] 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.
doi:10.1107/S1600536812028115
PMCID: PMC3394037  PMID: 22798902
14.  7-(4-Bromo­phen­yl)-9-phenyl-7H-pyrrolo[3,2-e]tetra­zolo[1,5-c]pyrimidine 
In the title compound, C18H11BrN6, the phenyl ring is almost coplanar [dihedral angle 7.2 (1)°] with the planar (r.m.s. deviation 0.039 Å) tricyclic ring system while the 4-bromo­phenyl ring makes a dihedral angle of 33.98 (6)° with the ring system. Weak inter­molecular C—H⋯N and C—H⋯Br hydrogen-bonding inter­actions and π–π stacking [centroid–centroid distances = 3.7971 (17) and 3.5599 (16) Å] stabilize the crystal packing. A comparison of the structure to a MOPAC PM3 geometry optimization calculation in vacuo supports these observations.
doi:10.1107/S1600536810004368
PMCID: PMC2983701  PMID: 21580341
15.  (E)-1-(2-Bromo­phen­yl)-3-(2,5-dimeth­oxy­phen­yl)prop-2-en-1-one 
The title compound, C17H15BrO3, is a chalcone with the 2-bromo­phenyl and 2,5-dimeth­oxy­phenyl rings bonded at opposite ends of a propene group. The dihedral angle between the mean planes of the ortho-bromo and ortho,meta-dimeth­oxy-substituted benzene rings is 77.3 (1)°. The dihedral angles between the mean plane of the prop-2-ene-1-one group and the mean planes of the 2-bromo­phenyl and 2,5-dimeth­oxy­phenyl rings are 58.6 (1) and 30.7 (4)°, respectively. Weak C—H⋯O, C—H⋯Br and π–π stacking inter­molecular inter­actions [centroid–centroid distance = 3.650 (2) Å] are present in the structure.
doi:10.1107/S1600536810025638
PMCID: PMC3007330  PMID: 21588276
16.  Methyl 4-{[6-(4-bromo­phen­yl)-3-oxo-2,3,4,5-tetra­hydro­pyridazin-4-yl]methyl}benzoate 
The structure of the title compound, C19H17BrN2O3, consists of two cyclic groups, viz. 4-(meth­oxy­carbon­yl)phenyl and 6-(4-bromo­phen­yl)-3-oxo-2,3,4,5-dihydro­pyridazin-4-yl, which are linked by a methyl­ene spacer. The pyridazine ring is twisted and the dihedral angle between its mean plane and that of the bromo­phenyl mean plane is 17.2 (2)°. The 4-(meth­oxy­carbon­yl)phenyl group shows a quasi-planar conformation, where the dihedral angle between the mean planes of the phenyl ring and carboxyl­ate ester group is 7.9 (4)°. Centrosymmetric inter­molecular N—H⋯O hydrogen bonds form dimers. These are linked by C—Br⋯O=C inter­actions [Br⋯O = 3.10 (1) Å] to form a one-dimensional polymeric structure running along the [10] direction.
doi:10.1107/S160053681101467X
PMCID: PMC3089372  PMID: 21754527
17.  (1Z)-1-[(2E)-3-(4-Bromo­phen­yl)-1-(4-fluoro­phen­yl)prop-2-en-1-yl­idene]-2-(2,4-dinitro­phen­yl)hydrazine 
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.
doi:10.1107/S1600536812027328
PMCID: PMC3393993  PMID: 22798858
18.  3-(4-Bromo­phen­yl)-3-(4-hydr­oxy-6-oxo-1,6-dihydro­pyrimidin-5-yl)-N-[(S)-1-phenyl­ethyl]propanamide 
In the mol­ecule of the title compound, C21H20BrN3O3, the pyrimidine ring is oriented at dihedral angles of 80.87 (3) and 15.99 (3)°, respectively, to the pyrimidine and bromo­phenyl rings. The dihedral angle between the two benzene rings is 88.37 (3)°. In the crystal structure, inter­molecular N—H⋯O and O—H⋯N hydrogen bonds link the mol­ecules. A π–π contact between pyrimidine and phenyl rings [centroid–centroid distance = 3.776 (3) Å] may further stabilize the structure. The methine H and the methyl C and H atoms are disordered over two positions and were refined with occupancies of 0.522 (13) and 0.478 (13).
doi:10.1107/S1600536809003821
PMCID: PMC2968538  PMID: 21582156
19.  4-(4-Bromo­phen­yl)-4,5,6,7-tetra­hydro-3-methyl-6-oxo-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile ethanol solvate 
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.
doi:10.1107/S1600536808028638
PMCID: PMC2959421  PMID: 21201133
20.  6-(4-Bromo­phen­yl)-2-(4-fluoro­benz­yl)imidazo[2,1-b][1,3,4]thia­diazole 
In the title compound, C17H11BrFN3S, the imidazothia­diazole and bromo­phenyl rings are individually almost planar, with maximum deviations of 0.0215 (4) and 0.0044 (4) Å, respectively, and are inclined at an angle of 27.34 (3)° with respect to each other. The dihedral angle between the mean planes of the fluoro­benzyl and imidazothia­diazole rings is 79.54 (3)°. The crystal structure is stabilized by inter­molecular C—H⋯N inter­actions resulting in chains of mol­ecules along the b axis.
doi:10.1107/S1600536811007343
PMCID: PMC3100000  PMID: 21754070
21.  Ethyl 4-(4-bromo­phen­yl)-6-(4-ethoxy­phen­yl)-2-oxocyclo­hex-3-enecarboxyl­ate 
The title compound, C23H23BrO4, is an inter­mediate in the synthesis of fused heterocycles. In the title mol­ecule, the cyclo­hexene ring has a distorted half-chair conformation. The bromo­phenyl ring and the mean plane of the cyclo­hexene ring form a dihedral angle of 13.8 (3)°, whereas the benzene and cyclo­hexene rings are approximately perpendicular [88.44 (17)°]. There are only weak C—H⋯O and C—H⋯π inter­molecular inter­actions.
doi:10.1107/S1600536809003523
PMCID: PMC2968510  PMID: 21582138
22.  (2E)-1-(3-Bromo­phen­yl)-3-(4,5-dimeth­oxy-2-nitro­phen­yl)prop-2-en-1-one 
In the title compound, C17H14BrNO5, the dihedral angle between the 3-bromo-substituted benzene ring and the 4,5-dimeth­oxy-2-nitro-phenyl ring is 15.2 (1)°. The dihedral angles between the mean plane of the propenone group and the mean planes of the 3-bromo-substituted benzene and 4,5-dimeth­oxy-2-nitro­phenyl rings are 6.9 (6) and 20.5 (5)°, respectively. Weak inter­molecular C—H⋯O inter­actions contribute to crystal stability and π–π inter­actions [centroid–centroid distances = 3.7072 (18) and 3.6326 (18) Å] are also observed.
doi:10.1107/S1600536810041292
PMCID: PMC3009291  PMID: 21589107
23.  5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-1-phenyl-4,5-dihydro-1H-pyrazole 
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.
doi:10.1107/S160053681203454X
PMCID: PMC3435702  PMID: 22969573
24.  (2E)-1-(2-Bromo­phen­yl)-3-(3,4,5-trimeth­oxy­phen­yl)prop-2-en-1-one 
In the chalcone title compound, C18H17BrO4, the dihedral angle between the mean planes of the 2-bromo- and 3,4,5-trimethoxy-substituted benzene rings is 89.3 (1)°. The angles between the mean plane of the prop-2-en-1-one group and the 2-bromo­phenyl and 3,4,5-trimeth­oxy­phenyl ring planes are 59.7 (1) and 40.5 (8)°, respectively. While no classical hydrogen bonds are present, three weak inter­molecular C—H⋯O inter­actions and weak C—H⋯Br and C—H⋯Cg π-ring stacking inter­actions [C—H⋯Cg distance = 3.377 (2) Å] are observed, which contribute to the stability of crystal packing.
doi:10.1107/S160053681002235X
PMCID: PMC3006788  PMID: 21587901
25.  2-(4-Bromo­phen­yl)-1-pentyl-4,5-diphenyl-1H-imidazole 
The title compound, C26H25BrN2, is isomorphous with the chloro derivative [2-(4-chloro­phen­yl)-1-pentyl-4,5-diphenyl-1H-imidazole; Mohamed et al. (2013 ▶). Acta Cryst. E69, o846–o847]. The two phenyl rings and the 4-bromo­phenyl ring are oriented at dihedral angles of 30.1 (2), 64.3 (3) and 42.0 (2)°, respectively, with respect to the imidazole ring. In the crystal, mol­ecules stack in columns along the b-axis direction, however, there are no significant inter­molecular inter­actions present.
doi:10.1107/S1600536813021983
PMCID: PMC3884403  PMID: 24427052

Results 1-25 (101376)