Search results for "AROMATICITY"
showing 10 items of 138 documents
3,5-Dimethoxyphenyl 4-methylbenzenesulfonate
2017
Molecules of the title compound, C15H16O5S, are composed of a 3,5-dimethoxyphenyl moiety substituted with a toluene-4-sulfonate group. The dihedral angle between two aromatic rings is 57.23 (4)°. In the crystal, molecules are connected by weak C—H...O hydrogen bonds and S...O van der Waals interactions.
5-Methylbenzo[d][2,1,3]selenadiazole
2017
In the crystal of the title compound, C7H6N2Se, the molecules are arranged in rods along theb-axis direction and form dimeric units due to intermolecular Se...N contacts of 2.982 (2) Å. The molecules are further linked by weak π–π stacking interactions between the 2,1,3-selenadiazole and six-membered aromatic rings [centroid–centroid distance = 3.8509 (11) Å and ring slippage = 1.539 (3) Å].
Crystal structure of 1-(2-fluorobenzoyl)-2,7-dimethoxynaphthalene
2014
The asymmetric unit of the compound contains two independent conformers. Each conformer is stacked along the a axis to form columns through van der Waals interactions only.
Crystal structures of two platinum(II) complexes containing ethyl eugenoxyacetate and 2-amino-pyridine.
2017
The synthesis and crystal structures of two platinum(II) complexes containing one or two Cl atoms, an eugenol derivative and 2-aminopyridine as ligand are described. The central PtII atom displays a distorted square-planar coordination.
Bis{3,5-di-tert-butyl-N-[(4-dimethylamino)phenyl]salicylaldiminato}cobalt(II)
2017
In the title complex [systematic name: bis(2,4-di-tert-butyl-6-{N-[4-(dimethylamino)phenyl]carboximidoyl}phenolato)cobalt(II)], [Co(C23H31N2O)2], the cobalt(II) atom is coordinated by pairs of O and N atoms in a distorted tetrahedral coordination geometry. The dihedral angles formed by the aromatic rings of the same ligand are 51.99 (11) and 36.58 (9)°. The molecular conformation features weak intramolecular C—H...O hydrogen bonds. In the crystal, inversion-related pairs of complex molecules are linked into dimers by weak C—H...π interactions. The methyl C atoms oftert-butyl groups have rotational disorder, with site occupancies of 0.647 (7) and 0.617 (6) for the major components and 0.353 …
Crystal structure and Hirshfeld surface analysis of 4-allyl-2-methoxy-6-nitrophenol
2020
The crystal structure of 4-allyl-2-methoxy-6-nitrophenol, which crystallizes in the centrosymmetric space group P with three independent molecules in the asymmetric unit, is reported along with the Hirshfeld surface analysis.
4,4′-(1,2-Diazaniumylethane-1,2-diyl)dibenzoate trihydrate
2016
The title compound, C16H16N2O4·3H2O, was synthesized from (1R,2R)-1,2-bis(2-hydroxyphenyl)ethylenediamine and terephthalaldehydic acid. The compound crystallizes from water as a double zwitterion with protonated amine groups and deprotonated carboxylate groups. The dihedral angle formed by the aromatic rings is 3.86 (11)°. In the crystal, N—H...O and O—H...O hydrogen bonds link molecules into a three-dimensional network.
Substituent effects in nitro derivatives of carbazoles investigated by comparison of low-temperature crystallographic studies with density functional…
2014
The crystal structure of 9H-carbazole, C12H9N, (I), has been redetermined at low temperature for use as a reference structure in a comparative study with the structures of 1-nitro-9H-carbazole, C12H8N2O2, (II), and 9-nitrocarbazole, C12H8N2O2, (III). The molecule of (I) has crystallographically imposed mirror symmetry (Z′ = 0.5). All three solid-state structures are slightly nonplanar, the dihedral angles between the planes of the arene and pyrrole rings ranging from 0.40 (7)° in (III) to 1.82 (18)° in (II). Nevertheless, a density functional theory (DFT) study predicts completely planar conformations for the isolated molecules. To estimate the influence of nitro-group substitution on aroma…
1,1-Diphenyl-4-(thiophen-2-yl)but-3-yn-1-ol
2018
The asymmetric unit of the title homopropargyl alcohol, C20H16OS, contains two independent molecules comprising a hydroxy group, a 3-(2-thiophenyl)- propargylic moiety and two aromatic rings linked to a central carbon atom. The two unique molecules are linked into a dimer by an O—HO hydrogen bond. In one molecule, the thiophene ring is disordered over two orientations rotated by 180 with a refined occupancy ratio of 0.575 (4):0.425 (4). The crystal structure is stabilized by O—H and C—H hydrogen-bond interactions. The crystal studied was a two-component non-merohedral twin, the refined ratio of the twin components being 0.575 (4):0.425 (4). UCR::Vicerrectoría de Docencia::Ciencias Básicas::…
Influence of Bond Fixation in Benzo-Annulated N-Salicylideneanilines and Their ortho-C(O)X Derivatives (X = CH3, NH2, OCH3) on Tautomeric Equilibria …
2007
1H, 13C, and 15N NMR spectra show that an ortho-C(=O)X group present in the molecules of N-salicylideneanthranilamide (X = NH2), methyl N-salicylideneanthranilate (X = OCH3), N-salicylidene-o-aminoacetophenone (X = CH3), and their benzo analogues have only a minor effect on the tautomeric OH/NH-equilibrium in solution. Only two of three possible tautomers were detected. Lability of the absent form was proved by theoretical calculations. Calculated energies show that the enolimino form (OH) is less stable than the enaminone (NH) form only for dibenzo-annulated N-salicylideneanilines. The population of each species in the tautomeric mixture was found to be inversely proportional to its energy…