In the title molecule, C20H13F3N2, the benzimidazole unit is close to being planar [maximum deviation = 0.012 (1) Å] and forms dihedral angles of 31.43 (7) and 61.45 (9)° with the 4-(trifluoromethyl)phenyl and 1-phenyl rings, respectively; the dihedral angle between these rings is 60.94 (10)°. In the crystal, C—H⋯F hydrogen bonds link the molecules into chains along the c-axis direction. The CF3 group is rotationally disordered with an occupancy ratio of 0.557 (8):0.443 (8) for the F atoms.
In the title compound, C26H26ClN3O2·C3H7OH, the benzimidazole ring system is essentially planar [maximum deviation = −0.018 (2) Å] and its mean plane is oriented with respect to the two benzene rings at dihedral angles of 4.51 (6) and 56.16 (6)°, and the dihedral angle between the two benzene rings is 59.11 (7)°. The morpholine ring displays a chair conformation. The propan-2-ol solvent molecule links with the benzimidazole ring via an O—H⋯N hydrogen bond. In the crystal, weak intermolecular C—H⋯O hydrogen bonds link the molecules into inversion dimers with an R
2(28) motif. π–π stacking occurs between the parallel chlorobenzene rings [centroid–centroid distance = 3.792 (1) Å]. Weak C—H⋯π interactions and short Cl⋯Cl [3.2037 (10) Å] contacts are also observed.
In the title compound, C23H17F3N2O3, an intramolecular C—H⋯F hydrogen bond generates an S(6) ring motif. The essentially planar 1H-benzimidazole ring system [maximum deviation = 0.021 (2) Å] forms dihedral angles of 25.00 (10) and 62.53 (11)° with the trifluoromethoxy-substituted benzene and phenyl rings, respectively. The twist of the ethyl acetate group from the least-squares plane of the 1H-benzimidazole ring system is defined by a C(=O)—O—C—C torsion angle of 79.5 (3)°. In the crystal, molecules are linked into a two-dimensional network parallel to the bc plane by weak C—H⋯N and C—H⋯O hydrogen bonds. Weak C—H⋯π interactions also observed.
In the title compound, C26H32FN5OS·0.5CH4O, the methyl group of the methanol solvent molecule is disordered over two sites with equal occupancies and the solvent is further disordered about a crystallographic twofold rotation axis. The organic molecule exists in a trans configuration with respect to the acyclic C=N bond. An intramolecular C—H⋯S hydrogen bond generates an S(6) ring motif. The morpholine ring adopts a chair conformation. The essentially planar 1,2,4-triazole ring [maximum deviation = 0.013 (2) Å] forms dihedral angles of 11.21 (10) and 67.53 (11)°, respectively, with the fluorophenyl unit and the isobutyl-substituted benzene ring. The crystal structure is stabilized by a weak intermolecular C—H⋯π interaction.
In the title compound, C19H25N5O2, the morpholine ring has a chair conformation. The plane of the central benzene ring makes dihedral angles of 88.75 (12) and 60.02 (7)°, respectively, with the mean plane formed by the four planar C atoms of the morpholine ring and with the plane of the triazole ring. In the crystal, molecules are linked via C—H⋯π interactions, forming slabs lying parallel to (10-1). The C atoms of the bridging ethylene group, between the morpholine and benzene rings, and the terminal ethene group of the prop-1-ene substituent attached to the triazole ring, are disordered over two sets of sites, with an occupancy ratio of 0.634 (13):0.366 (13).
crystal structure; Schiff base; morpholine; 1,2,3-triazole; disorder
In the molecule of the the title compound, [Fe(C5H5)(C28H22F6N2PS)], the absolute configuration is R
,SFe. The dihedral angle between the trifluoromethyl-substituted phenyl ring and the thiourea plane is 41.8 (9)°. The iron atom is bound to the cyclopentadienyl rings in the typical η5-manner in a close to eclipsed conformation. The crystal structure features N—H⋯S hydrogen bonds, with the S atom as an acceptor for both N—H groups, forming a layered arrangement parallel to (1-10). The two –CF3 groups are each disordered over two positions with refined occupancy rates for the major components of 0.66 (7) and 0.55 (5). The crystal was grown from mixed solvents (n-hexane and ethyl acetate). These solvents are disordered in the crystal and the resulting electron density was found to be uninterpretable. The solvent contribution to the structure factors was taken into account by back-Fourier transformation of all density found in the disordered solvent area using the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155]. The formula mass and density do not take account of the solvent.
The title compound, C24H27N2Si+·Br−·H2O, was synthesized from 1-(dimethylphenylsilylmethyl)-1H-benzimidazole and (2-bromoethyl)benzene in dimethylformamide. The benzimidazole ring system is nearly planar, with a maximum deviation of 0.015 (5) Å, and forms dihedral angles of 73.0 (3) and 39.6 (2)°, with the phenyl rings. In the crystal, molecules are linked by O—H⋯Br, C—H⋯Br and C—H⋯O hydrogen bonds. In addition, the structure features π–π stacking interactions, with a face-to-face separation of 3.644 (3) Å between parallel benzimidazole ring systems.
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.
In the title compound, C17H10F6N4O2S, an intramolecular N—H⋯N hydrogen bonds forms an S(5) ring whereas N—H⋯O and C—H⋯S interactions complete S(6) ring motifs. The dihedral angle between the fused ring system and the phenyl ring is 6.68 (8)°. In the crystal, the molecules are dimerized due to N—H⋯O interactions. π–π interactions are present between the benzene rings [centroid–centroid distance = 3.6913 (15) Å] and between the five membered ring and the trifluoromethyl)phenyl ring [centroids–centroid distance = 3.7827 (16) Å]. One of the trifluoromethoxy F atoms is disordered over two sites with occupancy ratio of 0.76 (3):0.24 (3). The F atoms of the p-trifluoromethyl substituent are disordered over three sets of sites with an occupancy ratio of 0.70 (2):0.152 (11):0.147 (13).
The asymmetric unit of the crystal structure of the title compound, C23H19F3N2O, contains two independent molecules. In the two molecules the planar benzimidazole ring systems are oriented with respect to the phenyl/trifluoromethylbenzene rings at dihedral angles of 9.62 (6)/78.63 (7) and 2.53 (8)/83.83 (9)°. In the crystal structure, intermolecular C—H⋯N hydrogen bonds link the molecules into R
2(6) dimers. The molecules are elongated along  and stacked along the b axis.
There are two molecules (A and B) in the asymmetric unit of the title compound, C26H32BrN5OS, with almost identical geometry. The morpholine ring adopts the usual chair conformation in both molecules. The triazole ring forms dihedral angles of 4.84 (6) and 74.19 (6)°, respectively, with the bromophenyl and isobutylbenzene rings in molecule A, and angles of 16.68 (7) and 87.29 (6)°, respectively, in molecule B. Intramolecular C—H⋯S hydrogen bonds generate S(5) and S(6) ring motifs in both independent molecules. The crystal structure is stabilized by C—H⋯N, C—H⋯Br and C—H⋯O hydrogen-bonding interactions, together with C—H⋯π interactions.
In the title compound, C25H13Cl2F4N3, there are four planar systems, viz. three benzene rings and a pyrazolo[1,5-a]pyrimidine system [r.m.s. deviation = 0.002 Å]. The dihedral angle between the dichlorophenyl ring and the unsubstituted phenyl ring is 69.95 (5)°, while that between the fluorophenyl ring and the unsubstituted phenyl ring is 7.97 (10)°. The crystal packing is dominated by van der Waals interactions. A Cl⋯Cl interaction of 3.475 (3) Å also occurs.
The title molecule, C17H14F3NO4, consists of two nearly planar fragments, viz. the 2-benzyloxypyridine (r.m.s. deviation 0.016 Å) and (E)-3-methoxyprop2-enoic (r.m.s. deviation 0.004 Å) units, which form a dihedral angle of 84.19 (7)°. In the crystal, pairs of O—H⋯O hydrogen bonds link molecules into dimers that are further connected by C—H⋯O and C—H⋯F interactions into (001) layers. In addition, π–π stacking interactions are observed within a layer between the pyridine and benzene rings [centroid–centroid distance = 3.768 (2) Å]. The F atoms of the trifluoromethyl group are disordered over two sets of sites in a 0.53 (4):0.47 (4) ratio.
In the title benzonitrile compound, C12H11F3N2O, an intramolecular C—H⋯F hydrogen bond generates an S(7) ring motif. The trifluoromethyl group is disordered over two orientations with a refined occupancy ratio of 0.549 (16):0.451 (16). The morpholine ring adopts a chair conformation. The benzene ring and mean plane of the morpholine ring make a dihedral angle of 58.04 (10)° with each other. In the crystal, molecules are connected by intermolecular C—H⋯F and C—H⋯O interactions to form R
2(8) ring motifs. These interactions also link the molecules into chains parallel to the  direction.
In the title molecule, C19H20N2O4·H2O, the benzimidazole ring system is essentially planar [maximum deviation = 0.013 (11) Å] and is inclined to the 4-methoxyphenyl ring by 30.98 (5)°. In the crystal, O—H⋯O and O—H⋯N hydrogen bonds involving the water molecule link neighbouring molecules, forming a two-dimensional network lying parallel to the bc plane. There are also C—H⋯π and π–π interactions present. The latter involve inversion-related benzimidazole rings with centroid–centroid distances of 3.5552 (8) and 3.7466 (8) Å.
In the title molecule, C24H19NO6S, the heterocyclic thiazine ring adopts a half-chair conformation with the S and N atoms displaced by 0.180 (5) and 0.497 (5) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The benzene rings of the benzothiazine unit and the methoxyphenyl group are almost coplanar, with the dihedral angle between the mean planes of these rings being 5.9 (2)°, while the benzene ring of the 2-oxo-2-phenylethyl group is inclined at 79.68 (11) and 81.01 (10)°, respectively, to these rings. The molecular structure is consolidated by intramolecular O—H⋯O and C—H⋯N interactions, and the crystal packing is stabilized by weak C—H⋯O hydrogen bonds.
In the title compound, C17H13F3N2O2, the two aromatic rings are essentially coplanar, forming a dihedral angle of 2.78 (12)°. The non-H atoms of the ethoxy group are coplanar with the attached ring [maximum deviation = 0.271 (3) Å]. An intramolecular N—H⋯O hydrogen bond occurs. In the crystal structure, molecules are linked by intermolecular C—H⋯N and C—H⋯F hydrogen bonds.
The asymmetric unit of the title compound, C19H20N2O3, contains two molecules (A and B) with slightly different orientations of the ethyl groups with respect to the attached carboxylate groups. Intramolecular C—H⋯O hydrogen bonds generate S(8) ring motifs in both molecules A and B. In each molecule, the benzimidazole ring system is essentially planar, with maximum deviations of 0.023 (1) and 0.020 (1) Å, respectively, for molecules A and B. The dihedral angle between the benzimidazole ring system and the phenyl ring is 37.34 (5)° for molecule A and 42.42 (5)° for molecule B. In the crystal, O—H⋯N and C—H⋯O hydrogen bonds link the molecules into  columns with a cross-section of two-molecule by two-molecule wide, and further stabilization is provided by weak C—H⋯π and π–π interactions [centroid separations = 3.5207 (7) and 3.6314 (8) Å].
In the title compound, C23H16N2·0.5C6H6, the benzimidazole unit [maximum deviation = 0.0258 (6) Å] and the naphthalene ring system [maximum deviation = 0.0254 (6) Å] are both essentially planar and make a dihedral angle of 61.955 (17)°. The imidazole ring makes dihedral angle of 61.73 (4)° with the phenyl ring. An intramolecular C—H⋯N hydrogen bond generates an S(6) ring motif. In the crystal, seven weak C—H⋯π interactions involving the fused ring system, the benzene solvent molecule, the imidazole phenyl rings are observed, leading to a three-dimensional architecture.
In the title molecule, C19H18F3N3O, the dihydropyridine and cyclohexene rings both adopt sofa conformations. The five essentially planar atoms of the dihydropyridine ring [maximum deviation = 0.039 (2) Å] form a dihedral angle of 88.19 (8)° with the benzene ring. The F atoms of the trifluoromethyl group were refined as disordered over two sets of sites in a 0.840 (3):0.160 (3) ratio. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link molecules into a two-dimensional network parallel to (100).
In the title molecule, C19H17F3N2O2, the fused cyclohexene and pyran rings adopt sofa and flattened boat conformations, respectively. The four essentially planar atoms of the pyran ring [maximum deviation = 0.008 (2) Å] form a dihedral angle of 88.13 (9)° with the benzene ring. The F atoms of the trifluoromethyl group were refined as disordered over three sets of sites in a 0.507 (7):0.330 (7):0.163 (3) ratio. In the crystal, molecules are connected into inversion dimers via pairs of N—H⋯N hydrogen bonds and these dimers are further linked by N—H⋯O hydrogen bonds into a two-dimensional network parallel to (100).
The title compound, C22H14F3N3, is a versatile tridentate N-donor ligand consisting of a terpyridyl (terpy) molecule substituted in the 4′-position by a phenyl group, itself substituted in an ortho-position by a bulky trifluoromethyl group. The phenyl ring is twisted as a result of steric interactions involving the bulky trifluoromethyl substituent. This is reflected in the dihedral angle between the mean plane through the C atoms of the phenyl ring and the terpyridyl unit being 69.2 (1)°. The crystal structure contains no short van der Waals contacts. However, the terpy units stack in a head-to-tail orientation perpendicular to the c axis. The structure is is loosely stabilized by π–π interactions between the terminal pyridine rings of adjacent molecules along the stack. The perpendicular distance between the mean planes through the terpy moieties of adjacent molecules is 3.4 (1) Å.
The title compound, C21H22N2O, crystallizes with two independent molecules in the asymmetric unit. In both molecules, the anthracene ring systems are almost planar, with maximum deviations of 0.071 (8) and 0.028 (7) Å, and make dihedral angles of 73.4 (2) and 73.3 (2)° with the least-squares planes formed by the four C atoms of the morpholine rings, which adopt a chair conformation. An intramolecular C—H⋯π interaction occurs. In the crystal, the packing is stabilized by weak C—H⋯O hydrogen bonds, which connect pairs of molecules into parallel to the c axis, and C—H⋯π interactions.
crystal structure; C—H⋯π interactions; Schiff bases; anthracene; morpholine; methanimine
In the title compound, C25H17ClF3N3O2S, the five-membered 1,3-thiazolidine ring adopts a twist conformation. The three F atoms of the CF3 group are disordered over two sets of sites with refined occupancies of 0.542 (18) and 0.458 (18). In the nine-membered 1H-indoline ring system, the 1H-pyrrole ring forms a dihedral angle of 4.7 (2)° with the benzene ring, while it is twisted at an angle of 46.5 (2)° with respect to the attached phenyl ring. The dihedral angle between the phenyl and trifluoromethyl-substituted benzene rings is 56.0 (2)°. In the crystal, N—H⋯O hydrogen bonds connect the molecules into a three-dimensional network. In addition, weak C—H⋯O hydrogen bonds and weak C—H⋯π interactions are observed.
The title compound, C15H14ClF3N4, was synthesized from 3,6-dichloropyridazine and 1-[3-(trifluoromethyl)phenyl]piperazine. The piperazine ring is flanked by 3-chloropyridazine and 3-trifluoromethylphenyl rings and adopts a chair conformation, whereas the 3-chloropyridazine and 3-trifluoromethylphenyl rings are planar, with maximum deviations of 0.0069 (13) and 0.0133 (14) Å, respectively. The crystal structure is stabilized by weak intermolecular C—H⋯N hydrogen-bond interactions.