Browse
Submit Data
Databases
API
Help

Dataset Information

10 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structures of a series of 6-aryl-1,3-diphenyl-fulvenes.

ABSTRACT: The synthesis and crystal structures of a series of 6-aryl-fuvlenes (fulvene is 5-methyl-idene-cyclo-penta-1,3-diene) with varying methyl-ation patterns on the 6-phenyl substituent are reported, namely 6-(3-methyl-phen-yl)-1,3-di-phenyl-fulvene (C₂₅H₂₀), 6-(4-methyl-phen-yl)-1,3-di-phenyl-fulvene (C₂₅H₂₀), 6-mesityl-3-di-phenyl-fulvene (C₂₇H₂₄) and 6-(2,3,4,5,6-penta-methyl-phen-yl)-1,3-di-phenyl-fulvene (C₂₉H₂₈). The bond lengths are typical of those observed in related fulvenes. A network of C-H⋯π ring inter-actions consolidates the packing in each structure.

SUBMITTER: Peloquin AJ

PROVIDER: S-EPMC6658983 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Coordination complexes of chromium(0) with a series of 1,3-diphenyl-6-aryl-fulvenes.

Project description:The synthesis and structural properties of a series of chromium tricarbonyl 'piano-stool' complexes bearing substituted penta-fulvene ligands were studied. The complexes, tricarbon-yl(1,3,6-tri-phenyl-fulvene)chromium(0) benz-ene hemisolvate, [Cr(C24H18)(CO)3]·0.5C6H6 (I), tricarbon-yl[1,3-di-phen-yl-6-(3-vinyl-phen-yl)fulvene]chromium(0), [Cr(C26H20)(CO)3] (II), and tricarbon-yl[1,3-diphenyl-6-(pyren-1-yl)fulvene]chromium(0), [Cr(C34H22)(CO)3] (III), each have a distorted octa-hedral geometry, with the fulvene coordinated in a π-η2:π-η2:π-η2 fashion. Significant deviation of the exocyclic fulvene double bond from the cyclo-penta-diene plane accompanies coordination. Evidence of non-covalent π-π inter-actions was observed in both (I) and (III), with centroid-to-centroid distances ranging from 3.330 (8) to 3.494 (8) Å.

| S-EPMC6127717 | biostudies-literature

Crystal structures of two isomeric 2-aryl-3-phenyl-1,3-thia-zepan-4-ones.

Project description:The crystal of 6-(3-nitro-phen-yl)-7-phenyl-5-thia-7-aza-spiro-[2.6]nonan-8-one (1), C19H18N2O3S, has monoclinic (P21/n) symmetry while that of its isomer 6-(4-nitro-phen-yl)-7-phenyl-5-thia-7-aza-spiro-[2.6]nonan-8-one (2), has ortho-rhom-bic (Pca21) symmetry: compound 1 has two mol-ecules, A and B, in the asymmetric unit while 2 has one. In all three mol-ecules, the seven-membered thia-zepan ring exhibits a chair conformation with Q2 and Q3 values (Å) of 0.521?(3), 0.735?(3) and 0.485?(3), 0.749?(3) in 1 and 0.517?(5), 0.699?(5) in 2. In each structure, the phenyl rings attached to adjacent atoms of the thia-zepan ring have inter-planar angles ranging between 41 and 47°. Except for the nitro groups, the three mol-ecules have similar conformations when overlayed in pairs. Both crystal structures are consolidated by C-H?O hydrogen bonds.

| S-EPMC6690465 | biostudies-literature

Synthesis of reactive 1,3-diphenyl-6-aryl-substituted fulvene chromophores.

Project description:This data article describes a detailed synthetic strategy and experimental data for the synthesis of brominated fulvene chromophores as reactive precursors/monomers for conjugated organic materials. Metal-mediated coupling reactions of brominated fulvenes would result in conjugated small molecules or polymers that would find application as organic light emitting diodes (OLEDs) and photovoltaic (PV) applications.

| S-EPMC6141161 | biostudies-literature

Crystal structures of the sulfones of 2,3-diphenyl-2,3-dihydro-4H-1,3-benzothiazin-4-one and 2,3-diphenyl-2,3-dihydro-4H-pyrido[3,2-e][1,3]thiazin-4-one

Project description:The title sulfones crystallize in space group P21/n with two molecules in each of the asymmetric units and have almost identical unit cells and extended structures. In both structures, the thiazine rings exhibit a screw-boat pucker. The title sulfones, 2,3-diphenyl-2,3-dihydro-4H-1,3-benzothiazine-1,1,4-trione, C20H15NO3S, and 2,3-diphenyl-2,3-dihydro-4H-pyrido[3,2-e][1,3]thiazine-1,1,4-trione, C19H14N2O3S, crystallize in space group P21/n with two molecules in each of the asymmetric units and have almost identical unit cells and extended structures. In both structures, the thiazine rings exhibit a screw-boat pucker. The intermolecular interactions observed are C—H⋯O-type hydrogen bonds and parallel partial π–π stacking between the fused aromatic rings (benzo- or pyrido-) of the core of the molecules within each asymmetric unit, and also connecting to molecules with translational periodicity in the a-axis direction in what can be described as columns (two per asymmetric unit) of stacked molecules with alternating chirality. The pendant phenyl groups of both molecules do not participate in aromatic ring interactions.

| S-EPMC9993925 | biostudies-literature

Crystal structures and Hirshfeld surface analysis of a series of 4-<i>O</i>-aryl-perfluoro-pyridines.

Project description:Five new crystal structures of perfluoro-pyridine substituted in the 4-position with phen-oxy, 4-bromo-phen-oxy, naphthalen-2-yl-oxy, 6-bromo-naphthalen-2-yl-oxy, and 4,4'-biphen-oxy are reported, viz. 2,3,5,6-tetra-fluoro-4-phen-oxy-pyridine, C11H5F4NO (I), 4-(4-bromo-phen-oxy)-2,3,5,6-tetra-fluoro-pyridine, C11H4BrF4NO (II), 2,3,5,6-tetra-fluoro-4-[(naphthalen-2-yl)-oxy]pyridine, C15H7F4NO (III), 4-[(6-bromo-naphthalen-2-yl)-oxy]-2,3,5,6-tetra-fluoropyridine, C15H6BrF4NO (IV), and 2,2'-bis-[(perfluoro-pyridin-4-yl)-oxy]-1,1'-biphenyl, C22H8F8N2O2 (V). The dihedral angles between the aromatic ring systems in I-IV are 78.74?(8), 56.35?(8), 74.30?(7), and 64.34?(19)°, respectively. The complete mol-ecule of V is generated by a crystallographic twofold axis: the dihedral angle between the pyridine ring and adjacent phenyl ring is 80.89?(5)° and the equivalent angle between the biphenyl rings is 27.30?(5)°. In each crystal, the packing is driven by C-H?F inter-actions, along with a variety of C-F??, C-H??, C-Br?N, C-H?N, and C-Br?? contacts. Hirshfeld surface analysis was conducted to aid in the visualization of these various influences on the packing.

| S-EPMC6690456 | biostudies-literature

Crystal structures of three substituted 3-aryl-2-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-ones.

Project description:Three ring-substituted 3-aryl analogs of 2-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one, namely 3-(4-meth-oxy-phen-yl)-2-phenyl-4H-1,3-benzo-thia-zin-4-one, C21H17NO2S, (I), 2-phenyl-3-[4-(tri-fluoro-meth-yl)phen-yl]-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one toluene hemisolvate, C21H14F3NOS·0.5C7H8, (II), and 3-(3-bromo-phen-yl)-2-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one toluene hemisolvate, C20H14BrNOS·0.5C7H8, (III), were synthesized and their crystal structures determined. The hemisolvates differ in that in (II), the asymmetric unit comprises two molecules of the benzo-thia-zinone compound and a toluene solvent mol-ecule, whereas in (III), the unit comprises one benzo-thia-zinone mol-ecule and a half-occupancy toluene solvent mol-ecule. All crystals are of racemic mixtures of the chiral 2-C atom of the thia-zine moiety, which in all structures has a screw-boat puckering, with the puckering amplitude values within the range 0.575-0.603 Å. In all three structures, the benzene plane of the benzo-thia-zine system makes a dihedral angle in the range 78.60 (5) to 98.40 (5)° with the unsubstituted benzene plane and in the range 70.50 (1) to 121.00 (5)° with the substituted benzene plane. The CF3 substituent group in one of the mol-ecules of (II) shows positional disorder, with an occupancy ratio of 0.57 (3):0.43 (3). In the crystals of (I) and (II), weak inter-molecular C-H⋯O inter-actions are present, giving in (I), mol-ecules arranged in a plane parallel to (010), and in (II), chains along a. In addition, all three structures show weak C-H⋯π inter-actions involving various aromatic rings.

| S-EPMC4971851 | biostudies-literature

1,3-Diethyl-1,3-diphenyl-urea.

Project description:The mol-ecule of the title compound, C(17)H(20)N(2)O, a symmetrical derivative of urea, shows non-crystallographic C(2) symmetry. Inter-action with the aromatic system of the phenyl substituents as well as amide-type resonance is responsible for the marked planarization of the coordination environments of the N atoms. C-H?O contacts give rise to the formation of centrosymmetric dimers in the crystal structure. The closest distance between the centroids of two adjacent rings is 3.8938?(11)?Å.

| S-EPMC3100078 | biostudies-literature

Crystal structures of two solvated 2-aryl-3-phenyl-2,3-di-hydro-4H-pyrido[3,2-e][1,3]thia-zin-4-ones.

Project description:The synthesis and crystal structures of 2-(4-fluoro-phen-yl)-3-phenyl-2,3-di-hydro-4H-pyrido[3,2-e][1,3]thia-zin-4-one toluene hemisolvate (1), C19H13FN2OS·0.5C7H8, and 2-(4-nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-pyrido[3,2-e][1,3]thia-zin-4-one iso-propanol 0.25-solvate 0.0625-hydrate (2), C19H13N3O3S·0.25C3H7O·0.0625H2O, are reported. Both are racemic mixtures (centrosymmetric crystal structures) of the individual com-pounds and incorporate solvent mol-ecules in their structures. Compound 2 has four thia-zine mol-ecules in the asymmetric unit. All the thia-zine rings in this study show an envelope pucker, with the C atom bearing the substituted phenyl ring displaced from the other atoms. The phenyl and aryl rings in each of the mol-ecules are roughly orthogonal to each other, with dihedral angles of about 75°. The extended structures of 1 and 2 are consolidated by C-H⋯O and C-H⋯N(π), as well as T-type (C-H⋯π) inter-actions. Parallel aromatic ring inter-actions (π-π stacking) are observed only in 2.

| S-EPMC6829726 | biostudies-literature

2-Bromo-1,3-diphenyl-propan-1,3-dione.

Project description:The title compound, C(15)H(11)BrO(2), exists as a diketone in which the two benzoyl groups are nearly perpendicular to each other [dihedral angles = 79.9 (1) and 87.4 (1)° in the two independent mol-ecules].

| S-EPMC2959886 | biostudies-literature

4-(1,3-Diphenyl-4,5-dihydro-1H-pyrazol-5-yl)-1,3-diphenyl-1H-pyrazole.

Project description:The title compound, C(30)H(24)N(4), contains two pyrazole rings and four phenyl rings. The pyrazole rings are essentially planar, with maximum deviations of 0.003 (1) and 0.066 (1) Å and make a dihedral angle of 73.43 (6)°. The two pyrazole rings make dihedral angles of 40.08 (6), 9.28 (6), 15.78 (8) and 17.25 (7)° with their attached phenyl rings. In the crystal, there are no significant inter-molecular hydrogen-bonding inter-actions. The crystal structure is stabilized by C-H⋯π inter-actions.

| S-EPMC3247563 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data