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1.  Ethyl 2-methyl-4-phenyl­pyrido[1,2-a]benzimidazole-3-carboxyl­ate 
The title compound, C21H18N2O2, was synthesized using a novel tandem annulation reaction between (1H-benzimidazol-2-yl)(phen­yl)methanone and (E)-ethyl 4-bromo­but-2-enoate under mild conditions. The dihedral angles between the mean planes of the five-membered imidazole ring and the pyridine, benzene and phenyl rings are 0.45 (6), 1.69 (1) and 70.96 (8)°, respectively. In the crystal, mol­ecules are linked through inter­molecular C—H⋯N hydrogen bonds.
PMCID: PMC3247584  PMID: 22219889
2.  Ethyl 2-benzoyl-6-methyl­indolizine-7-carboxyl­ate 
The title compound, C19H17NO3, was synthesized using a tandem annulation reaction between 4-benzoyl-1H-pyrrole-2-carbaldehyde and (E)-ethyl 4-bromo­but-2-enoate under mild conditions. The dihedral angle between the benzene ring and the indolizine ring system is 41.73 (4)°.
PMCID: PMC3344572  PMID: 22590334
3.  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
4.  3-{3,5-Bis[(2-but­oxy­eth­oxy)carbon­yl]-2,6-dimethyl-1,4-dihydro­pyridin-4-yl}-1-[(3,4,5-trimeth­oxy­benzo­yl)meth­yl]pyridinium bromide 
In the title salt, C37H51N2O10 +·Br−, the 1,4-dihydro­pyridine (1,4-DHP) ring adopts a slighly puckered boat conformation. The N and opposite C atoms deviate from the least-squares plane calculated through the four other ring atoms by 0.068 (5) and 0.224 (5) Å, respectively. The orientation of both C=O groups is similar (cis with respect to the double bonds of 1,4-DHP. The pyridinium ring has an axial orientation with respect to the1,4-DHP ring and is almost perpendicular to the least-squares plane of the 1,4-DHP ring, making a dihedral angle of 89.2 (3)°. The mol­ecule has a compact shape due to the parallel orientation of the long-chain substituents. One of the but­oxy groups was fond to be disordered (occupancy ratio 0.70:0.30). In the crystal, the bromide anion accepts a weak hydrogen bond from the N—H group of a neighboring 1,4-DHP ring.
PMCID: PMC3588226  PMID: 23476440
5.  1-(1-Benzo­furan-2-yl)ethanone O-(2,6-di­fluoro­benz­yl)oxime 
In the title compound, C17H13F2NO2, the 2,2-di­fluoro­benz­yloxy residue assumes an E configuration with respect to the benzo­furan system. The benzene ring makes a dihedral angle of 61.70 (4)° with the fused ring system (r.m.s. deviation = 0.008 Å). In the crystal, mol­ecules are connected by weak C—H⋯F hydrogen bonds into chains extending parallel to the b-axis direction.
PMCID: PMC3914113  PMID: 24527020
6.  1-[4-(4-Chloro­but­oxy)-2-hy­droxy­phen­yl]ethanone 
In the title compound, C12H15ClO3, the eth­oxy group is nearly coplanar with the benzene ring, making a dihedral angle of 9.03 (4)°, and is involved in an intra­molecular O—H⋯O hydrogen bond to the neighbouring hy­droxy group.
PMCID: PMC3051656  PMID: 21523123
7.  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
8.  (Z)-1-(3-Mesityl-3-methyl­cyclo­but­yl)-2-(morpholin-4-yl)ethanone oxime 
In the title compound, C20H30N2O2, the cyclo­butane ring is puckered, with a dihedral angle of 19.60 (13)° between the two planes. In the crystal, the mol­ecules are linked by inter­molecular O—H⋯N and weak C—H⋯O hydrogen bonds, as well as a C—H⋯π hydrogen-bonding association.
PMCID: PMC3099942  PMID: 21754223
9.  2-[2-(3-Methyl­but­oxy)-5-nitro­benz­amido]­acetic acid dimethyl sulfoxide monosolvate 
In the title compound, C14H18N2O6·C2H6OS, the –C(O)NHCH2CO2H and –O(CH2)2CH(CH3)2 substitutents of the aromatic ring are positioned such that the –NH– group is hydrogen-bond donor to the ether O atom of the other substituent. The dimethyl sulfoxide solvent mol­ecule is linked to the carb­oxy­lic acid group by an O—H⋯O hydrogen bond.
PMCID: PMC3393976  PMID: 22798841
10.  1-[2-(2,6-Dichloro­benz­yloxy)-2-(2-fur­yl)eth­yl]-1H-benzimidazole 
In the mol­ecule of the title compound, C20H16Cl2N2O2, the planar benzimidazole ring system is oriented with respect to the furan and dichloro­benzene rings at dihedral angles of 53.39 (6) and 31.04 (5)°, respectively. In the crystal structure, inter­molecular C—H⋯Cl hydrogen bonds link the mol­ecules into centrosymmetric R 2 2(8) dimers. These dimers are connected via a C—H⋯π contact between the benzimidazole and the furan rings, and π–π contacts between the benz­imidazole and dichloro­benzene ring systems [centroid–centroid distances = 3.505 (1), 3.567 (1), 3.505 (1) and 3.567 (1) Å].
PMCID: PMC2962068  PMID: 21203152
11.  2-Chloro-1-[4-(2-fluoro­benz­yl)piperazin-1-yl]ethanone 
In the title compound, C13H16ClFN2O, the piperazine ring is flanked by 1-(2-fluoro­benz­yl)piperazine and adopts a chair conformation. The dihedral angle between the fluoro­phenyl ring and the four planar C atoms (r.m.s. = 0.0055 Å) of the piperazine chair is 78.27 (7)°, whereas the dihedral angle between the four planar C atoms of the piperazine chair and the ethanone plane is 55.21 (9) Å; the Cl atom displaced by1.589 (2) Å out of the plane.
PMCID: PMC3052134  PMID: 21522451
12.  Bis(2-{[3-methyl-4-(2,2,2-trifluoro­eth­oxy)-2-pyrid­yl]methyl­sulfan­yl}-1H,3H +-benzimidazolium) 2,5-dichloro-3,6-dioxocyclo­hexa-1,4-diene-1,4-diolate 
The title salt, 2C16H15F3N3OS+·C6Cl2O4 2−, is composed of two independent cations of a lansoprazole {systematic name 2-([3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl)-1H-benzo[d]imidazole} inter­mediate and a dianion of chloranilic acid. In the cations of the lansoprazole inter­mediate, the dihedral angles between the least-squares planes of the pyridine and benzimidazole rings are 11.1 (6) and 13.1 (5)°, respectively. The dihedral angles between the mean plane of the benzene ring in the chloranilic acid dianion and the pryidine and benzimidazole rings of the two lansoprazole inter­mediate groups are 71.8 (1)/80.5 (7) and 74.2 (4)/74.8 (6)°. In addition to ionic bond inter­actions, the lansoprazole inter­mediate and chloranilic ions are connected by strong N—H⋯O hydrogen bonds, which produce a set of extended O—H⋯O—H⋯O—H chains along the b axis in the (011) plane. In addition, weak C—H⋯O, C—H⋯F, N—H⋯Cl and π–π [centroid–centroid distances = 3.5631 (15), 3.8187 (13), 3.7434 (17) and 3.842 (2) Å] inter­molecular inter­actions are observed, which contribute to crystal packing stability.
PMCID: PMC2979375  PMID: 21579567
13.  Monoclinic polymorph of 4-[(1H-benz­imidazol-1-yl)meth­yl]benzoic acid 
Three polymorphs of the title compound, C15H12N2O2, were obtained accidentally as single crystals in the hydro­thermal reaction of the title compound with manganese bromide in the presence of N,N′-dimethyl­formamide at 373 K. Here we report the structure of the first polymorph. The benzimidazole ring is almost planar, the maximum deviation from the mean plane being 0.016 (1) Å. The benzimidazole and benzene rings are approximately perpendicular, making a dihedral angle 85.56 (7)°, which is a reflection of the axial rotation of the flexible benzimidazolyl arm. In the crystal, adjacent mol­ecules are connected through O—H⋯N hydrogen bonds into a chain along [100], and neighboring chains are further linked by via weak C—H⋯O hydrogen-bonding inter­actions, forming a two-dimensional network.
PMCID: PMC3201311  PMID: 22058821
14.  Bis[2-(1H-benzotriazol-1-yl)-1H-benz­imidazol-1-ido]diethano­lcadmium 
In the title complex, [Cd(C13H8N5)2(C2H5OH)2], the CdII cation is located on an inversion center and coordinated by two deprotonated 2-(1H-benzotriazol-1-yl)-1H-benzimid­azol-1-ide (L) ligands and two ethanol mol­ecules in a distorted N4O2 octa­hedral geometry. In the L ligand, the dihedral angle between benzoimidazole and benzotriazole ring systems is 10.8 (3)°. In the crystal, the complex mol­ecules are connected by O—H⋯N hydrogen bonds; inter­molecular π–π stacking is also observed [centroid–centroid distances of 3.668 (5) Å between triazole and benzene rings and 3.780 (5) Å between imidazole rings].
PMCID: PMC3588456  PMID: 23476484
15.  catena-Poly[[chlorido(1,10-phenanthro­line)copper(II)]-μ-{2-[(1S,3S)-3-acetyl-2,2-dimethyl­cyclo­but­yl]acetato}] 
The title compound, [Cu(C10H15O3)Cl(C12H8N2)]n, is a one-dimensional coordination polymer. The CuII atom is coordin­ated by a chloride ion, two N atoms from the 1,10-phenanthroline ligand, and a monodentate carboxyl­ate O atom from the pinononate anion, forming a CuN2ClO approximate square plane. A symmetry-generated pinononate O atom completes a square-based pyramidal geometry for the copper ion. The bridging 2-(3-acetyl-2,2-dimethyl­cyclo­but­yl)acetate anion leads to chains in the crystal propagating in [001]. Adjacent 1,10-phenanthroline rings form a dihedral angle of 39.4 (2)°.
PMCID: PMC3238700  PMID: 22199577
16.  1,1′-[(2-Phenyl-2,3-dihydro-1H-benz­imidazole-1,3-di­yl)bis­(methyl­ene)]bis­(1H-benzotriazole) 
The imidazole ring in the title compound, C27H22N8, adopts a slight envelope conformation with the C atom carrying the phenyl ring being the flap atom. The phenyl ring is almost perpendicular to the mean plane of the imidazole ring [dihedral angle = 88.90 (7)°]. The (1H-benzotriazol-1-yl)methyl groups bound to the imidazole ring are positioned on the same side of the imidazole ring. The dihedral angle between these benzotriazolyl rings is 17.71 (5)°. The crystal packing is stabilized by a C—H⋯π inter­action, which connects the mol­ecules into zigzag chains running along the b axis.
PMCID: PMC3274994  PMID: 22346939
17.  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
18.  1-(2-Bromo­benz­yl)-3-isopropyl­benz­imid­azolin-2-one 
In the structure of the title compound, C17H17BrN2O, the central phenyl and imidazol-2-one rings are coplanar (dihedral angle between planes of 0.73 (11)°). The angles subtended by the substituents on the N atoms of the imidazol-2-one ring range from 109.71 (14)° to 128.53 (15) due to steric hindrance of these substituents with the phenyl H atoms. The carbonyl O and Br both make two weak C—H⋯O and C—H⋯Br inter­actions with two adjacent mol­ecules, thus forming an three-dimensional array.
PMCID: PMC2971215  PMID: 21578426
19.  1-[6-(Hydroxy­meth­yl)-2-pyrid­yl]-3-(2,4,6-trimethyl­benz­yl)-1H-imidazol-3-ium bromide 
In the title compound, C19H22N3O+·Br−, the imidazole ring is approximately coplanar with the pyridine ring [dihedral angle = 0.88 (13)°] and nearly perpendicular to the benzene ring [dihedral angle = 81.70 (13)°]. O—H⋯Br and C—H⋯Br hydrogen bonding helps to stabilize the crystal structure.
PMCID: PMC2959624  PMID: 21581080
20.  3-[1-(3-Hydroxy­benz­yl)-1H-benz­imid­azol-2-yl]phenol 
In the title mol­ecule, C20H16N2O2, the benzimidazole mean plane forms dihedral angles of 56.55 (3) and 81.65 (4)° with the two benzene rings. In the crystal structure, inter­molecular O—H⋯O and O—H⋯N hydrogen bonds link the mol­ecules into layers parallel to the (101) plane. The crystal packing also exhibits weak inter­molecular C—H⋯O and C—H⋯π inter­actions.
PMCID: PMC2969736  PMID: 21583223
21.  1,3-Bis(2-cyano­benz­yl)imidazolium bromide 
In the title salt, C19H15N4 +·Br−, the central imidazole ring makes dihedral angles of 83.1 (2) and 87.6 (2)° with the terminal benzene rings. The dihedral angle between the terminal benzene rings is 6.77 (19)°; the cyanide substituents have an anti orientation. In the crystal, the cations and anions are linked via C—H⋯N and C—H⋯Br hydrogen bonds, forming sheets lying parallel to the ac plane.
PMCID: PMC3239090  PMID: 22199938
22.  9-(4-Bromo­but­yl)-9H-carbazole 
In the title compound, C16H16BrN, the bromo­butyl group lies on one side of the carbazole ring plane and has a zigzag shape. The dihedral angle between the two benzene rings is 0.55°. In the crystal, mol­ecules are connected by van der Waals inter­actions.
PMCID: PMC3344060  PMID: 22589969
23.  2-(1H-1,3-Benzodiazol-2-ylsulfan­yl)-1-(4-chloro­phen­yl)ethanone 
The mol­ecule in the structure of the title compound, C15H11ClN2OS, displays two planar residues [r.m.s. deviation = 0.014 Å for the benzimidazole residue, and the ketone group is co-planar with the benzene ring to which it is attached forming a O—C—C—C torsion angle of −173.18 (14) °] linked at the S atom. The overall shape is based on a twisted V, the dihedral angle formed between the two planes being 82.4 (2) °. The amine-H atom is bifurcated, forming N—H⋯O and N—H⋯S hydrogen bonds leading to dimeric aggregates. These are linked into a supra­molecular chain along the c axis via C—H⋯π hydrogen bonds. Chains form layers in the ab plane being connected along the c axis via weak π–π inter­actions [3.9578 (8) Å] formed between centrosymmetrically related chloro-substituted benzene rings.
PMCID: PMC3201531  PMID: 22064924
24.  Crystal structure of an eight-coordinate terbium(III) ion chelated by N,N′-bis­(2-hy­droxy­benz­yl)-N,N′-bis­(pyridin-2-ylmeth­yl)ethyl­enedi­amine (bbpen2−) and nitrate 
The reaction of terbium(III) nitrate penta­hydrate in aceto­nitrile with N,N′-bis­(2-hy­droxy­benz­yl)-N,N′-bis­(pyridin-2-ylmeth­yl)ethyl­enedi­amine (H2bbpen), previously deprotonated with tri­ethyl­amine, produced the mononuclear compound [Tb(Cbbpen)(NO3)]. The mol­ecule lies on a twofold rotation axis and the TbIII ion is eight-coordinate with a slightly distorted dodeca­hedral coordination geometry.
The reaction of terbium(III) nitrate penta­hydrate in aceto­nitrile with N,N′-bis­(2-hy­droxy­benz­yl)-N,N′-bis­(pyridin-2-ylmeth­yl)ethyl­enedi­amine (H2bbpen), previously deprotonated with tri­ethyl­amine, produced the mononuclear compound [N,N′-bis­(2-oxidobenzyl-κO)-N,N′-bis­(pyridin-2-ylmethyl-κN)ethylenedi­amine-κ2 N,N′](nitrato-κ2 O,O′)terbium(III), [Tb(C28H28N4O2)(NO3)]. The mol­ecule lies on a twofold rotation axis and the TbIII ion is eight-coordinate with a slightly distorted dodeca­hedral coordination geometry. In the symmetry-unique part of the mol­ecule, the pyridine and benzene rings are both essentially planar and form a dihedral angle of 61.42 (7)°. In the mol­ecular structure, the N4O4 coordination environment is defined by the hexa­dentate bbpen ligand and the bidentate nitrate anion. In the crystal, a weak C—H⋯O hydrogen bond links mol­ecules into a two-dimensional network parallel to (001).
PMCID: PMC4331920
crystal structure; lanthanide; terbium(III); N,N′-bis(2-hy­droxy­benz­yl)-N,N′-bis­(pyridin-2-ylmeth­yl)ethyl­enedi­amine; mononuclear; dodeca­hedral.
25.  2-(1H-Benzimidazol-1-yl)-1-(2-furyl)ethanone O-propyloxime 
In the mol­ecule of the title compound, C16H17N3O2, the planar benzimidazole ring system [maximum deviation = 0.013 (1) Å] is oriented at a dihedral angle of 75.32 (4)° with respect to the furan ring. An intra­molecular C—H⋯O inter­action results in the formation of a planar six-membered ring [maximum deviation = 0.019 (15) Å], which is oriented at a dihedral angle of 1.91 (3)° with respect to the adjacent furan ring. In the crystal structure, inter­molecular C—H⋯N inter­actions link the mol­ecules into centrosymmetric R 2 2(18) dimers. In addition, the structure is stabilized by π–π contacts between the imidazole rings [centroid–centroid distance = 3.5307 (8) Å] and weak C—H⋯π inter­actions.
PMCID: PMC2969417  PMID: 21582809

Results 1-25 (82242)