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1.  (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.
PMCID: PMC3099940  PMID: 21754118
2.  (2E)-1-(4-Bromo­phen­yl)-3-[3-(4-meth­oxy­phen­yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-en-1-one 
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.
PMCID: PMC3770408  PMID: 24046693
3.  Ethyl 2-[4-(morpholin-4-yl)phen­yl]-1-[3-(2-oxopyrrolidin-1-yl)prop­yl]-1H-1,3-benzimidazole-5-carboxyl­ate monohydrate 
The asymmetric unit of the title compound, C27H32N4O4·H2O, contains two independent benzimidazole-5-carboxyl­ate mol­ecules and two water mol­ecules. In both main mol­ecules, the pyrrolidine rings are in an envelope conformation with a methyl­ene C atom as the flap. The morpholine rings adopt chair conformations. Both benzimidazole rings are essentially planar, with maximum deviations of 0.008 (1) Å, and form dihedral angles of 37.65 (6) and 45.44 (6)° with the benzene rings. In one mol­ecule, an intra­molecular C—H⋯O hydrogen bond forms an S(7) ring motif. In the crystal, O—H⋯O and O—H⋯N hydrogen bonds connect pairs of main mol­ecules and pairs of water mol­ecules into two independent centrosymmetric four-compoment aggregates. These aggregates are connect by C—H⋯O hydrogen bonds leading to the formation of a three-dimensional network, which is stabilized by C—H⋯π interactions.
PMCID: PMC3470336  PMID: 23125749
4.  (Z)-3-(9-Anthr­yl)-1-(4-bromo­phen­yl)-2-(4-nitro-1H-imidazol-1-yl)prop-2-en-1-one 
In the title mol­ecule, C26H16BrN3O3, the anthracene and benzene mean planes make dihedral angles of 63.79 (2) and 14.67 (2)°, respectively, with the plane of the imidazole ring. In the crystal structure, weak inter­molecular C—H⋯O hydrogen bonds link mol­ecules to form centrosymmetric dimers. Weak π–π stacking inter­actions, with centroid–centroid distances of 3.779 (2) and 3.826 (2) Å, supply additional stabilization. The crystal packing also exhibits short inter­molecular contacts between the nitro groups and Br atoms [Br⋯O = 3.114 (2) Å].
PMCID: PMC2969633  PMID: 21583241
5.  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.
PMCID: PMC3394037  PMID: 22798902
6.  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.
PMCID: PMC3200872  PMID: 22065022
7.  (E)-1-(1,3-Benzodioxol-5-yl)-3-(3-bromo­phen­yl)prop-2-en-1-one 
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.
PMCID: PMC2960124  PMID: 21581358
8.  1-[5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title mol­ecule, C17H14BrFN2O, 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 mol­ecules into corrugated layers parallel to the ab plane.
PMCID: PMC3415024  PMID: 22905011
9.  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.
PMCID: PMC2962165  PMID: 21203245
10.  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.
PMCID: PMC3344123  PMID: 22606126
11.  1,3-Bis(3-phenyl­prop­yl)benzimidazolium bromide monohydrate 
In the title compound, C25H27N2 +·Br−·H2O, the benzimidazole unit is essentially planar, with a maximum deviation of 0.020 (6) Å. The benzimidazole unit makes dihedral angles of 83.6 (3) and 81.0 (3)° with the two terminal phenyl rings. The dihedral angle between the phenyl rings is 58.5 (4)°. In the crystal structure, there are C—H⋯O hydrogen bonds, a C—H⋯π inter­action between a phenyl H atom and the phenyl ring of a neighbouring mol­ecule, and a π–π inter­action [3.512 (3) Å] between the centroids of the five-membered ring and the benzene ring of the benzimidazole unit of an adjacent mol­ecule.
PMCID: PMC2959260  PMID: 21201214
12.  4-[(E)-(4-Hy­droxy-2-oxo-2H-chromen-3-yl)methyl­idene­amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one monohydrate 
In the title compound, C21H17N3O4·H2O, the coumarin ring system is almost planar (r.m.s. deviation = 0.002 Å) and makes dihedral angles of 1.50 (7) and 57.75 (7)° with the pyrazole and phenyl rings, respectively. The dihedral angle between the pyrazole and phenyl rings is 56.60 (9)°. The pyrazole ring adopts a twisted comformation. The mol­ecular conformation is stabilized by intra­molecular N—H⋯O and C—H⋯O hydrogen bonds, both of which form S(6) ring motifs. In the crystal, each water mol­ecule is linked to its adjacent organic mol­ecule via pairs of O—H⋯O hydrogen bonds. The packing is further consolidated by pairs of inter­molecular C—H⋯O hydrogen bonds, which link the mol­ecules into dimers; the dimers are stacked along the b axis.
PMCID: PMC2983131  PMID: 21587490
13.  (E)-3-(4-Bromo­phen­yl)-3-[3-(4-bromo­phen­yl)-1H-pyrazol-1-yl]prop-2-enal 
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.
PMCID: PMC2979980  PMID: 21579715
14.  (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.
PMCID: PMC3393993  PMID: 22798858
15.  (E)-3-(Anthracen-9-yl)-1-(4-bromo­phen­yl)prop-2-en-1-one1  
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.
PMCID: PMC2968141  PMID: 21582009
16.  (E)-3-(Anthracen-9-yl)-1-(2-bromo­phen­yl)prop-2-en-1-one 
The mol­ecule of the title chalcone, C23H15BrO, is not planar and exists in the E configuration with respect to the central C=C bond. The dihedral angle between the benzene and anthracene rings is 83.58 (6)°. The prop-2-en-1-one bridge makes dihedral angles of 63.00 (7) and 42.62 (16)° with the benzene and anthracene rings, respectively. In the crystal, mol­ecules are linked into dimers by weak C—H⋯O inter­actions. These dimers are arranged parallel to the bc plane and are further stacked along the a axis by π–π inter­actions with a centroid–centroid distance of 3.7561 (9) Å. The crystal structure is further stabilized by C—H⋯π inter­actions.
PMCID: PMC3011387  PMID: 21589590
17.  4-[2-(4-Bromo­phen­yl)hydrazinyl­idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
In the title compound, C11H10BrN5OS, the approximately planar pyrazole ring [maximum deviation = 0.014 (2) Å] forms a dihedral angle of 5.49 (13)° with the benzene ring. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked through inter­molecular N—H⋯S and N—H⋯O hydrogen bonds, forming a two-dimensional network parallel to (100). A short Br⋯Br contact of 3.5114 (6) Å is also observed.
PMCID: PMC3201347  PMID: 22064818
18.  (2E)-N′-[(E)-4-Chloro­benzyl­idene]-3-phenyl­prop-2-enohydrazide monohydrate 
The conformation about each of the imine and ethene bonds in the title hydrazide hydrate, C16H13ClN2O·H2O, is E. The hydrazide mol­ecule is approximately planar (r.m.s. deviation of the 20 non-H atoms = 0.172 Å). The most significant twist occurs about the ethene bond [C—C=C—C = 164.1 (5)°] and the dihedral angle formed between the benzene rings is 5.3 (2)°]. In the crystal, the presence of N—H⋯Ow and O—H⋯Oc (× 2; w = water and c = carbon­yl) hydrogen bonds leads to a supra­molecular array in the bc plane.
PMCID: PMC3007965  PMID: 21588739
19.  Ethyl 2-(4-bromo­phen­yl)-1-phenyl-1H-benzimidazole-5-carboxyl­ate 
In the title compound, C22H17BrN2O2, the benzimidazole ring system is essentially planar, with a maximum deviation of 0.017 (1) Å, and forms dihedral angles of 27.79 (6) and 64.43 (6)° with the phenyl and bromo-substituted benzene rings, respectively. In the crystal, mol­ecules are linked into one-dimensional chains along the a axis by weak C—H⋯O hydrogen bonds. Weak inter­molecular C—H⋯π inter­actions are also present.
PMCID: PMC3379279  PMID: 22719477
20.  Ethyl 2-(4-hy­droxy-3-meth­oxy­phen­yl)-1-[3-(2-oxopyrrolidin-1-yl)prop­yl]-1H-benzimidazole-5-carboxyl­ate monohydrate 
In the title compound, C24H27N3O5·H2O, the essentially planar benzimidazole ring system [maximum deviation = 0.020 (1) Å] forms dihedral angles of 54.10 (11) and 67.79 (6)°, respectively, with the mean plane of pyrrolidin-2-one ring and the benzene ring. The pyrrolidin-2-one ring adopts an envelope conformation with one of the methylene C atoms at the flap. An intra­molecular C—H⋯π inter­action is observed. In the crystal, O—H⋯O and O—H⋯N hydrogen bonds link the two components into a double-tape structure along the a axis. The crystal packing is further stabilized by weak π–π stacking [centroid–centroid distance = 3.6632 (9) Å] and C—H⋯O inter­actions.
PMCID: PMC3254439  PMID: 22259586
21.  (E)-1-(3-Bromo­phen­yl)-3-(4-ethoxy­phen­yl)prop-2-en-1-one 
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.
PMCID: PMC2961684  PMID: 21202975
22.  N′-[(E)-1-(4-Bromo­phen­yl)ethyl­idene]-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetohydrazide 
In the title compound, C14H14BrN5O3, the mean plane of the imidazole ring (r.m.s deviation = 0.004 Å) forms a dihedral angle of 58.13 (7)° with the benzene ring. In the crystal, mol­ecules are linked via N—H⋯O, C—H⋯O and C—H⋯N hydrogen bonds into a three-dimensional network. A short Br⋯Br contact of 3.4932 (2) Å also occurs.
PMCID: PMC3393992  PMID: 22798857
23.  3,5-Bis(4-bromo­phen­yl)-1-phenyl-4,5-dihydro-1H-pyrazole 
In the title compound, C21H16Br2N2, the central pyrazole ring adopts an flattened envelope conformation, with the stereogenic C atom in the flap position. The deviations from planarity for this ring are relatively minor (r.m.s. deviation = 0.045 Å) and the dihedral angles formed with the N- and Cimine-bound benzene rings are 7.73 (13) and 11.00 (13)°, respectively. By contrast, the benzene ring bound at the chiral C atom is almost orthogonal to the rest of the mol­ecule; the dihedral angle formed between this ring and the pyrazole ring is 79.53 (13)°. In the crystal, the packing is stabilized by C—H⋯N and C—H⋯Br inter­actions.
PMCID: PMC2979444  PMID: 21579379
24.  1-[5-Acetyl-4-(4-bromo­phen­yl)-2,6-dimethyl-1,4-dihydro­pyridin-3-yl]ethanone monohydrate 
The 1,4-dihydro­pyridine ring in the title hydrate, C17H18BrNO2·H2O, has a flattened-boat conformation, and the benzene ring is occupies a position orthogonal to this [dihedral angle: 82.19 (16)°]. In the crystal packing, supra­molecular arrays mediated by N—H⋯Owater and Owater—H⋯Ocarbon­yl hydrogen bonding are formed in the bc plane. A highly disordered solvent mol­ecule is present within a mol­ecular cavity defined by the organic and water mol­ecules. Its contribution to the electron density was removed from the observed data in the final cycles of refinement and the formula, mol­ecular weight and density are given without taking into account the contribution of the solvent mol­ecule.
PMCID: PMC2983612  PMID: 21580408
25.  (E)-3-[3-(4-Bromo­phen­yl)-1-phenyl-1H-pyrazol-4-yl]-1-(2,4-dichloro­phen­yl)prop-2-en-1-one 
In the title mol­ecule, C24H15BrCl2N2O, the dihedral angles betwen the pyrazole ring and its N-bonded phenyl (A) and C-bonded bromo­benzene (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 mol­ecule exists in a trans conformation with respect to the acyclic C=C bond. In the crystal, mol­ecules 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⋯π inter­actions.
PMCID: PMC3247489  PMID: 22220107

Results 1-25 (183317)