Crystal structures of a series of 6-aryl-1,3-diphenyl-fulvenes.
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ABSTRACT:
SUBMITTER: Peloquin AJ
PROVIDER: S-EPMC6658983 | biostudies-literature |
REPOSITORIES: biostudies-literature
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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 ?-?2:?-?2:?-?2 fashion. Significant deviation of the exocyclic fulvene double bond from the cyclo-penta-diene plane accompanies coordination. Evidence of non-covalent ?-? 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
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
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
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
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
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?? inter-actions involving various aromatic rings.
| S-EPMC4971851 | biostudies-other
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
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?? inter-actions.
| S-EPMC3247563 | biostudies-literature
Project description:The whole mol-ecule of the title compound, C20H14O6, is generated by mirror symmetry, the mirror bis-ecting the central benzene ring. The carbonate groups adopt an s-cis-s-cis conformation, with torsion angles of 58.7?(2) and 116.32?(15)°. The crystal structure of 1,3-phenyl-ene bis-(phenyl carbonate) contains no strong hydrogen bonds, though weak C-H?O and offset ?-? inter-actions are observed, forming layers parallel to the ac plane.
| S-EPMC5730257 | biostudies-literature
Project description:The crystal structures of three N-aryl-sulfonyl-4-fluoro-benzamides, namely 4-fluoro-N-(2-methyl-phenyl-sulfon-yl)benzamide, C14H12FNO3S, (I), N-(2-chloro-phenyl-sulfon-yl)-4-fluorobenzamide, C13H9ClFNO3S, (II), and N-(4-chloro-phenyl-sulfon-yl)-4-fluoro-benzamide monohydrate, C13H9ClFNO3S·H2O, (III), are described and compared with related structures. The asymmetric unit of (I) contains two independent mol-ecules (A and B), while that of (II) contains just one mol-ecule, and that of (III) contains a mol-ecule of water in addition to one main mol-ecule. The dihedral angle between the benzene rings is 82.83?(11)° in mol-ecule A and 85.01?(10)° in mol-ecule B of (I), compared to 89.91?(10)° in (II) and 81.82?(11)° in (III). The crystal structure of (I) features strong N-H?O hydrogen bonds between the A and B mol-ecules, resulting in an R 4 (4)(16) tetra-meric unit. These tetra-meric units are connected into sheets in the bc plane by various C-H?O inter-actions, and adjacent sheets are further inter-linked via C-H??ar-yl inter-actions, forming a three-dimensional architecture. The crystal structure is further stabilized by ?ar-yl-?ar-yl and S=O??ar-yl inter-actions. In the crystal of (II), mol-ecules are connected into R 2 (2)(8) and R 2 (2)(14) dimers via N-H?O hydrogen bonds and C-H?O inter-actions, respectively; the dimers are further inter-connected via a weak C=O??ar-yl inter-action, leading to the formation of chains along [1-10]. In the crystal of (III), N-H?O and O-H?O hydrogen bonds involving both the main mol-ecule and the solvent water mol-ecule results in the formation of sheets parallel to the bc plane. The sheets are further connected by C-H?O inter-actions and weak C-Cl??ar-yl, C-F??ar-yl and S=O??ar-yl inter-actions, forming a three-dimensional architecture.
| S-EPMC4910346 | biostudies-other