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(Z)-3-(9-Anthr-yl)-1-(4-bromo-phen-yl)-2-(4-nitro-1H-imidazol-1-yl)prop-2-en-1-one.

ABSTRACT: In the title mol-ecule, C(26)H(16)BrN(3)O(3), 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 inter-molecular C-H?O hydrogen bonds link mol-ecules to form centrosymmetric dimers. Weak ?-? stacking inter-actions, with centroid-centroid distances of 3.779?(2) and 3.826?(2)?Å, supply additional stabilization. The crystal packing also exhibits short inter-molecular contacts between the nitro groups and Br atoms [Br?O = 3.114?(2)?Å].

PROVIDER: S-EPMC2969633 | BioStudies |

REPOSITORIES: biostudies

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3-(3-Chloro-phenyl-sulfin-yl)-2,5,7-trimethyl-1-benzofuran.

Project description:In the title compound, C(17)H(15)ClO(2)S, the 3-chloro-phenyl ring makes a dihedral angle of 84.48 (4)° with the mean plane [r.m.s. deviation = 0.004 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O, C-H⋯π and C-S⋯π [3.414 (2) Å] inter-actions. The crystal structure also exhibits weak π-π inter-actions between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.826 (2), inter-planar distance = 3.447 (2) and slippage = 1.660 (2) Å].

| S-EPMC3343924 | BioStudies

2,2'-(Hexane-1,6-di-yl)diisoquinolinium tetra-chloridozincate(II).

Project description:The asymmetric unit of the title compound, (C(24)H(26)N(2))[ZnCl(4)], consists of two 2,2'-(hexane-1,6-di-yl)diisoquinolinium cations and two [ZnCl(4)](2-) complex anions. The [ZnCl(4)](2-) anions have a distorted tetra-hedral geometry. The dihedral angles between the isoquinoline rings of the two cations are nearly equal [16.1?(2) and 16.3?(2)°]. In the crystal structure, the ordered linear formation is aggregated by weak inter-molecular ?-? stacking inter-actions between neighboring isoquinoline pyridine rings with a centroid-centroid distance of 3.779?(4)?Å.

| S-EPMC2969707 | BioStudies

(E)-1-(4-Methyl-phen-yl)ethanone [8-(trifluoro-meth-yl)quinolin-4-yl]hydrazone.

Project description:In the title compound, C(19)H(16)F(3)N(3), the dihedral angle between the naphthalene and quinoline ring systems is 14.58?(8)°. The hydrazone C-N-N=C-C chain is in an extended conformation and its mean plane is nearly coplanar with the quinoline plane [dihedral angle = 3.45?(9)°]. The bond angles within the phenyl ring show the almost additive influence of the two para substituents. In the crystal, weak ?-? [centroid-centroid distances = 3.779?(2) and 3.718?(1)?Å] and C-H?F directional inter-actions join the mol-ecules into centrosymmetric dimers, which are further connected into infinite zigzag chains propagating along a.

| S-EPMC2984078 | BioStudies

Crystal structure of 5-chloro-2-(2-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C15H10ClFO2S, the dihedral angle between the mean planes of the benzo-furan ring [r.m.s. deviation = 0.007?(1)?Å] and the 2-fluoro-phenyl ring is 32.53?(5)°. In the crystal, mol-ecules related by inversion are paired into dimers via two different C-H?O hydrogen bonds. Further, Cl?O halogen bonds [3.114?(1)?Å], and F?? [F-to-furan-centroid distance = 3.109?(1)?Å] and S?F [3.1984?(9)?Å] inter-actions link these into a three-dimensional network.

| S-EPMC4571429 | BioStudies

5-{4'-[(5-Benzyl-2H-tetra-zol-2-yl)meth-yl]biphenyl-2-yl}-1H-tetra-zole monohydrate.

Project description:In the title compound, C22H18N8·H2O, the dihedral angle between the tetra-zole rings is 69.58?(1)° while the terminal phenyl ring makes dihedral angles of 26.98?(8) and 39.75?(8)° with the other benzene rings. The rings of the biphenyl unit subtend a dihedral angle of 55.23?(8)°. In the crystal, the solvent water mol-ecule is linked to the main mol-ecule via an N-H?O hydrogen bond. In addition, C-H?N and O-H?N hydrogen bonds link the components into chains along [010]. The crystal structure also features C-H?? and ?-? inter-actions, with centroid-centroid distances of 3.6556?(9) and 3.826?(1)?Å.

| S-EPMC3648274 | BioStudies

(4Z)-1-Methyl-4-[(2E)-2-(4-methyl-benzyl-idene)hydrazin-1-yl-idene]-3,4-dihydro-1H-2?(6),1-benzothia-zine-2,2-dione.

Project description:In the title compound, C(17)H(17)N(3)O(2)S, the dihedral angle between the aromatic rings is 6.3?(5)° and the C=N-N=C group is statistically planar [torsion angle = 179.8?(8)°]. The conformation of the thia-zine ring is an envelope, with the S atom displaced by 0.823?(9)?Å from the mean plane of the other five atoms (r.m.s. deviation = 0.012?Å). In the crystal, C-H?O inter-actions link the mol-ecules into C(5) chains propagating along [101]. The chains are consolidated by weak aromatic ?-? stacking between the benzene and toluene rings [centroid-to-centroid separation = 3.826?(5)?Å and inter-planar angle = 6.3?(4)°].

| S-EPMC3470338 | BioStudies

Crystal structure of bis-(ethyl-enedi-thio)-tetra-thia-fulvalenium ?2-acetato-bis-[tri-bromido-rhenate(III)] 1,1,2-tri-chloro-ethane hemisolvate.

Project description:The asymmetric unit of the title salt, (C10H8S8)[Re2Br6(CH3COO)]·0.5C2H3Cl3, contains one bis-(ethyl-enedi-thio)-tetra-thia-fulvalene (ET) radical cation, one ?2-acetato-bis-[tri-bromido-rhenate(III)] anion and a 1,1,2-tri-chloro-ethane mol-ecule with half-occupancy disordered about a twofold rotation axis. The tetra-thia-fulvalene fragment adopts an almost planar configuration typical of the ET radical cation. The C atoms of both ethyl-enedi-thio fragments in the cation are disordered over two orientations with occupancy factors 0.65:0.35 and 0.77:0.23. In the anion, six Br atoms and a ?2-acetate ligand form a strongly distorted cubic O2Br6 coordination polyhedron around the Re2 dinuclear centre. In the crystal, centrosymmetrically related ET cations and Re2O2Br6 anions are linked into dimers by ?-? stacking inter-actions [centroid-to-centroid distance = 3.826?(8)?Å] and by pairs of additional Re?Br contacts [3.131?(3)?Å], respectively. The dimers are further packed into a three-dimensional network by non-directional inter-ionic electrostatic forces and by C-H?Br and C-H?S hydrogen bonds. The disordered 1,1,2-tri-chloro-ethane mol-ecules occupy solvent-accessible channels along the b axis.

| S-EPMC4908526 | BioStudies

Crystal structure of 2-[(3S,4S)-4-(anthracen-9-yl)-1-(4-meth-oxy-phen-yl)-2-oxoazetidin-3-yl]-2-aza-2H-phenalene-1,3-dione unknown solvate.

Project description:The central ?-lactam ring of the title compound, C36H24N2O4, is almost planar (r.m.s. deviation = 0.003?Å) and makes dihedral angles of 17.17?(19), 89.76?(17) and 78.44?(17)° with the benzene ring, the anthracene ring (r.m.s. deviation = 0.003?Å) and the 1H-benzo[de]iso-quinoline-1,3(2H)-dione moiety, which is nearly planar [maximum deviation = 0.098?(2)?Å], respectively. The mol-ecular structure is stabilized by an intra-molecular C-H?N hydrogen bond. In the crystal, mol-ecules are linked via C-H?? and ?-? stacking inter-actions [centroid-centroid distances = 3.5270?(19) and 3.779?(2)?Å], forming a three-dimensional structure. A region of disordered electron density, probably disordered solvent mol-ecules, was treated with the SQUEEZE procedure in PLATON [Spek (2015 ?). Acta Cryst. C71, 9-18], which indicated a solvent cavity of 322?Å(3) containing approximately 91 electrons. Their formula mass and unit-cell characteristics were not taken into account during the refinement.

| S-EPMC4350708 | BioStudies

(Z)-Amino-(2-methyl-3-oxoisoindolin-1-yl-idene)acetonitrile.

Project description:The asymmetric unit of the title compound, C(11)H(9)N(3)O, contains two independent and nearly identical mol-ecules (A and B). Mol-ecule A can be transformed to B using a rotation of approximately 85° around the [111] direction. Each A mol-ecule is connected to three B mol-ecules via N-H?N and N-H?O hydrogen bonds and vice versa. Centrosymmetric-ally related mol-ecules of the same residue form ?-? inter-actions with centroid-centroid distances of 4.326?(1) and 3.826?(1)?Å for the benzene rings of mol-ecules A and B, respectively.

| S-EPMC2971748 | BioStudies

Crystal structure and DFT study of (E)-4-[({4-[(pyri-din-2-yl-methyl-idene)amino]-phen-yl}amino)-meth-yl]phenol.

Project description:In the title Schiff base compound, C19H17N3O, the configuration about the C=N bond is E. The mol-ecule is non-planar, with the phenolic and pyridine rings being inclined to the central benzene ring by 56.59?(4) and 15.13?(14)°, respectively. In the crystal, mol-ecules are linked by pairs of O-H?N hydrogen bonds, forming inversion dimers. The dimers are connected to neighbouring dimers by N-H?O hydrogen bonds and C-H?? inter-actions, forming layers parallel to the bc plane. The layers are linked by offset ?-? inter-actions [inter-centroid distance = 3.779?(2)?Å], forming a three-dimensional supra-molecular structure. Quantum chemical calculations of the mol-ecule are in good agreement with the solid-state structure.

2018-01-01 | S-EPMC5947814 | BioStudies

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