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Crystal structure of 4,4'-diethynylbiphen-yl.

ABSTRACT: The title compound, C16H10, crystallizes with four unique mol-ecules, designated 1-4, in the asymmetric unit of the monoclinic unit cell. None of the mol-ecules is planar, with the benzene rings of mol-ecules 1-4 inclined to one another at angles of 42.41 (4), 24.07 (6), 42.59 (4) and 46.88 (4)°, respectively. In the crystal, weak C-H⋯π(ring) interactions, augmented by even weaker C C-H⋯π(alkyne) contacts, generate a three-dimensional network structure with inter-linked columns of mol-ecules formed along the c-axis direction.

SUBMITTER: Tagg T

PROVIDER: S-EPMC4518938 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 4,4'-di-nitro-[1,1'-biphen-yl]-2-amine.

Project description:In the title biphenyl derivative, C12H9N3O4, the dihedral angle between the benzene rings is 52.84 (10)°. The nitro group attached to the benzene ring is inclined to the ring by 4.03 (2)°, while the nitro group attached to the amino-substituted benzene ring is inclined to the ring by 8.84 (2)°. In the crystal, mol-ecules are linked by two pairs of N-H⋯O hydrogen bonds, forming chains propagating along [101]. Within the chains, these N-H⋯O hydrogen bonds result in the formation of R22(20) and R22(14) ring motifs. The latter ring motif is reinforced by a pair of C-H⋯O hydrogen bonds, enclosing R21(6) ring motifs. The chains are linked by a second C-H⋯O hydrogen bond, forming a three-dimensional supra-molecular structure.

| S-EPMC5382619 | biostudies-literature

Crystal structure of octane-1,8-diaminium 4,4'-(diazene-1,2-di-yl)dibenzoate monohydrate.

Project description:The title salt, C8H22N22+·C14H8N2O42-·H2O, represents a pseudo-polymer ionic material, resulting from the self-organizing behavior of 4,4'-azinodibenzoate dianions and doubly protonated, 1,8-diaminium-octane cations in aqueous solution. The asymmetric unit consists of two halves of octane 1,8-diaminium cations (the complete cations are both generated by crystallographic inversion symmetry), a 4,4'-azinodibenzoate anion [dihedral angle between the aromatic rings = 10.22?(4)°] and a water mol-ecule of crystallization. One of the cations is in a fully extended linear conformation while the second one has a terminal C-C-C-N gauche conformation. In the crystal, the cations, anions and water mol-ecules are linked into a three-dimensional network via a complex pattern of charge-assisted N-H?O and O-H?O hydrogen bonds.

| S-EPMC5947496 | biostudies-literature

Crystal structure of 4,4'-(ethane-1,2-di-yl)bis-(2,6-di-bromo-aniline).

Project description:In the title compound, C14H12Br4N2, the mol-ecule lies across an inversion center and hence the benzene rings are strictly coplanar. In the crystal, mol-ecules are linked by N-H⋯N and weak N-H⋯Br hydrogen bonds, forming a two-dimensional network parallel to (101). In addition, type II Br⋯Br inter-actions [3.625 (4) Å] complete a three-dimensional supra-molecular network.

| S-EPMC4331912 | biostudies-literature

Crystal structure of 4,4',4''-(1,3,5-triazine-2,4,6-tri-yl)tripyridinium trichloride 2.5-hydrate.

Project description:The asymmetric unit of the title compound, C18H15N6 (3+)·3Cl(-)·2.5H2O, contains two independent (1,3,5-triazine-2,4,6-tri-yl)tripyridinium cations. Both cations are approximately planar, the r.m.s. deviations of fitted non-H atoms being 0.045 and 0.051?Å. In the crystal, extensive O-H?Cl, O-H?O, N-H?Cl and N-H?O hydrogen bonds and weak C-H?Cl and C-H?O inter-actions link the organic cations, Cl(-) anions and water mol-ecules into a three-dimensional supra-molecular architecture. ?-? stacking between the pyridine rings of adjacent cations is also observed, the centroid-to-centroid distance being 3.7578?(8)?Å.

| S-EPMC4645061 | biostudies-literature

Crystal structure of 4,4'-bis-(4-bromo-phen-yl)-1,1',3,3'-tetra-thia-fulvalene.

Project description:The mol-ecule of the title compound, C18H10Br2S4, has a C-shape, with C s mol-ecular symmetry. The dihedral angle between the planes of the di-thiol and phenyl rings is 8.35 (9)°. In the crystal, mol-ecules form helical chains along [001], the shortest inter-actions being π⋯S contacts within the helices. The inter-molecular inter-actions were investigated by Hirshfeld surface analysis. Density functional theory (DFT) was used to calculate HOMO-LUMO energy levels of the title compound and its trans isomer.

| S-EPMC6690463 | biostudies-literature

Crystal structure of 4,4'-(disulfanediyl)dibutanoic acid-4,4'-bipyridine (1/1).

Project description:4,4'-(Disulfanediyl)dibutanoic acid (dtba) and 4,4'-bipyridine (4,4'-bpy) crystallize in an 1:1 ratio, leading to the title co-crystal with composition C8H14O4S2·C10H8N2. A distinctive feature of the crystal structure is the geometry of the dtba moiety, which appears to be stretched [with a 9.98 (1) Å span between outermost carbons] and acts as an hydrogen-bonding connector, forming linear chains along [-211] with the 4,4'-bpy moiety by way of O-H⋯N hydrogen bonds and C-H⋯O interactions. The influence of the mol-ecular shape on the hydrogen-bonding pattern is analysed by comparing the title compound and two other 4,4'-bpy co-crystals with closely related mol-ecules of similar formulation but different geometry, showing the way in which this correlates with the packing arrangement.

| S-EPMC4186179 | biostudies-literature

Crystal structure of (E)-4,4'-(but-2-ene-1,4-di-yl)bis-(2-meth-oxy-phenol).

Project description:The title compound, C18H20O4, was synthesized via the ruthenium-catalyzed alkene methathesis dimerization of eugenol. The whole mol-ecule is generated by inversion symmetry; the center of inversion being located at the mid-point of the trans C=C bond. The phenol ring is inclined to the mean plane of the central C-C=C-C unit (r.m.s. deviation = 0.014 Å) by 68.83 (16)°. In the crystal, mol-ecules are linked via O-H⋯O hydrogen bonds, involving the hy-droxy and meth-oxy groups, forming undulating sheets parallel to (010).

| S-EPMC4518983 | biostudies-literature

Crystal structure of poly[[?3-4,4'-(4,4'-bipyridine-2,6-diyl)dibenzoato]{?2-4-[6-(4-carboxyphenyl)-4,4'-bipyridin-4'-ium-2-yl]benzoato}manganese(II)] hemi-hydrate].

Project description:The title compound, {[Mn(C24H14N2O4)(C24H16N2O4)]·0.5H2O} n , was obtained by the reaction of manganese nitrate with the ligand 4,4'-(4,4'-bi-pyridine-2,6-di-yl) di-benzoic acid under hydro-thermal conditions. The water O atom is located on a twofold rotation axis. The Mn(2+) ion is hepta-coordinated by six O atoms and one N atom from the ligands. In this structure, the ligands adopts two different forms, one completely deprotonated and one with a protonated N atom (pyridinium) and a carboxylic acid function. In the crystal, N-H?O and O-H?O hydrogen bonds consolidate the packing, forming a three-dimensional framework.

| S-EPMC4257299 | biostudies-literature

Crystal structure of 4,4'-bis-[3-(piperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphen-yl.

Project description:The title compound, C28H32N2, (I), is one of a second generation of compounds designed and synthesized based on a very potent and selective ?9?10 nicotinic acetyl-choline receptor antagonist ZZ161C {1,1'-[[1,1'-biphen-yl]-4,4'-diylbis(prop-2-yne-3,1-di-yl)]bis-(3,4-di-methyl-pyridin-1-ium) bromide}, which has shown analgesic effects in a chemotherapy-induced neuropathy animal model. Compound (I) was synthesized by the reaction of 4,4'-bis-(3-bromo-prop-1-yn-1-yl)-1,1'-biphenyl with piperidine at room temperature in aceto-nitrile. The single-crystal used for X-ray analysis was obtained by dissolving (I) in a mixture of di-chloro-methane and methanol, followed by slow evaporation of the solvent. In the crystal of (I), the biphenyl moiety has a twisted conformation, with a dihedral angle of 25.93?(4)° between the benzene rings. Both piperidine head groups in (I) are in the chair conformation and are oriented so that the N-atom lone pairs of each piperidine group point away from the central biphenyl moiety.

| S-EPMC5458311 | biostudies-other

Crystal structure of [propane-1,3-diylbis(piperidine-4,1-di-yl)]bis-[(pyridin-4-yl)methanone]-4,4'-oxydi-benzoic acid (1/1).

Project description:In the title co-crystal, C25H32N4O2·C14H10O5, mol-ecules are connected into supra-molecular chains aligned along [102] by O-H?N hydrogen bonding. These aggregate into supra-molecular layers oriented parallel to (20-1) by C-H?O inter-actions. These layers then stack in an ABAB pattern along the c crystal direction to give the full three-dimensional crystal structure. The central chain in the dipyridylamide has an anti-anti conformation. The dihedral angle between the aromatic ring planes is 29.96?(3)°. Disorder is noted in some of the residues in the structure and this is manifested in two coplanar dispositions of one statistically disordered carb-oxy-lic acid group.

| S-EPMC4186108 | biostudies-literature

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