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Anchor Effect on Pedal Motion Observed in Crystal Phase of an Azobenzene Derivative
(Springer/Plenum Publishers, 2011) Karabiyik, Hasan; Petek, Hande; Iskeleli, Nazan Ocak; Albayrak, Cigdem; Agar, Erbil
Some molecules having a molecular skeleton similar to that of stilbenes and azobenzenes show orientational disorder in the crystals due to pedal motion. Heretofore, the orientational disorder through pedal motion has been observed for the compounds containing only two aromatic rings in the absence of bulky substituent groups. Here we report that the pedal motion can be detected even in the presence of a bulky substituent group to which orientational disorder becomes invisible as a result of anchor effect arising from phenoxyphtalonitrile group. X-ray crystallographic analysis of the compound, C23H18N4O, reveals the existence of partially overlapped two pedal conformers. The compound crystallizes in the monoclinic space group P2(1)/c with a = 12.9429(11) a<<, b = 8.5075(5) a<<, c = 21.063(2) a<< and beta = 123.155(6)A degrees. Major pedal conformer is stabilized by weak C-H center dot center dot center dot O type hydrogen bond and C-H center dot center dot center dot pi type edge-to-face interactions in solid state. Quantum chemical calculations at B3LYP/6-311G+(d,p) level suggest that the stabilization of the compound decreases with increasing deviation from the planar geometry of trans-azobenzene fragment. Molecular and crystal structure of 4-[2-Methyl-4-(4-ethylphenyldiazenyl)]phenoxyphtalonitrile, C23H18N4O, indicate the existence of partially overlapped two pedal conformers in which orientational disorder becomes invisible as a result of anchor effect arising from phenoxyphtalonitrile group.
Crystal Structure and Quantum Mechanical Calculations of (E)-4-methoxy-2-[(o-tolylimino)methyl] phenol.
(Int Union Crystallography, 2009) Ozek, Arzu; Buyukgungor, Orhan; Albayrak, Cigdem; Odabasoglu, Mustafa
[No abstract available]
Crystal Structure of (E)-3-[(4-Ethylphenylimino)methyl]benzene-1,2-diol and (E)-3-[( 4-Butylphenyl imino)methyl]benzene-1,2-diol.
(Int Union Crystallography, 2009) Kelesoglu, Zeynep; Kosar, Basak; Albayrak, Cigdem; Odabasoglu, Mustafa; Buyukgungor, Orhan
[No abstract available]
Crystal structure, DFT and HF calculations and radical scavenging activities of (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol
(Pergamon-Elsevier Science Ltd, 2014) Alasalvar, Can; Soylu, Mustafa Serkan; Guder, Aytac; Albayrak, Cigdem; Apaydin, Gokhan; Dilek, Nefise
In this study, (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol has been synthesized and characterized by using X-ray technique and FT-IR experimentally and using B3LYP/6-31G(d,p) and HF/6-31G(d,p) methods theoretically. The intermolecular and intramolecular interactions of the title compound have been determined according to X-ray results. The molecular geometry, vibrational frequencies of the title compound in the ground state have been calculated using the density functional B3LYP and HF method with the 6-31G(d,p) basis set and calculated bond parameters and vibrational frequencies values show good agreement with experimental values. Theoretical and experimental results show that tautomeric form of the structure is phenol-imine form. Besides HOMO-LUMO energy gap, molecular electrostatic potential map were performed at B3LYP/6-31G(d,p) level. It is worthy note of that, the free radical scavenging activities of the title compound were assessed using DPPH center dot, DMPD center dot +/-, and ABTS(center dot +/-) assays. The obtained results show that the title compound has effective DPPH center dot (SC50 2.61 +/- 0.09 mu g/mL), DMPD center dot +/- (SC50 2.82 +/- 0.14 mu g/mL), and ABTS(center dot +/-) (SC50 4.91 +/- 0.18 mu g/mL) radical scavenging activities when compared with standard antioxidants (BHA, rutin, and trolox). (C) 2014 Elsevier B.V. All rights reserved.
Crystallographic and conformational analysis of two novel trans-azo benzene compounds
(Springer/Plenum Publishers, 2009) Karabiyik, Hasan; Petek, Hande; Iskeleli, Nazan Ocak; Albayrak, Cigdem
The molecular and crystal structure of (E)-2-Acetyl-4-(2-bromophenyldiazenyl)phenol (1) and (E)-2-Methyl-4-(o-tolyldiazenyl)phenol (2) were characterized and determined by single crystal X-ray diffraction method besides spectroscopic means. The periodic organization of 1 is stabilized by C-H center dot center dot center dot O type weak H-bond and Br center dot center dot center dot O type weak halogen bonding and thus, a two dimensional puckered network is established almost parallel to 10((1) over bar) the plane. Molecules of 2 are linked into C(7) chains generated by translation along the [1 0 1] direction with the aid of O-H center dot center dot center dot N type H-bonds, and these chains are strengthened by C-H center dot center dot center dot pi interactions involving o-tolylphenol ring. Quantum chemical studies at B3LYP/6-311 ++G(d,p) level reveal that potential barrier of the compounds around Ar-N torsions is of double minimum character unless it is defected by the presence of o-substituent groups in the vicinity of the azo bridge. The results from crystallographic and quantum chemical studies suggest that azo benzene compounds may adapt non-planar geometry apart from the most stable planar conformation, which is located on the secondary minima of double potential barrier regarding rotational motion around Ar-N bonds.
DFT calculations, spectroscopy and antioxidant activity studies on (E)-2-nitro-4-[(phenylimino)methyl]phenol
(Pergamon-Elsevier Science Ltd, 2015) Temel, Ersin; Alasalvar, Can; Gokce, Halil; Guder, Aytac; Albayrak, Cigdem; Alpaslan, Yelda Bingol; Alpaslan, Gokhan
We have reported synthesis and characterization of (E)-2-nitro-4-[(phenylimino)methyl]phenol by using X-ray crystallographic method, FT-IR and UV vis spectroscopies and density functional theory (DFT). Optimized geometry and vibrational frequencies of the title compound in the ground state have been computed by using B3LYP with the 6-311G+(d,p) basis set. HOMO LUMO energy gap, Non-linear optical properties and NBO analysis of the compound are performed at B3LYP/6-311G+(d,p) level. Additionally, as remarkable properties, antioxidant activity of the title compound (CMPD) has been determined by using different antioxidant test methods i.e. ferric reducing antioxidant power (FRAP), hydrogen peroxide scavenging (HPSA), free radical scavenging (FRSA) and ferrous ion chelating activities (FICA). When compared with standards (BHA, BHT, and alpha-tocopherol), we have concluded that CPMD has effective FRAP, HPSA, FRSA and FICA. (C) 2014 Elsevier B.V. All rights reserved.
(E)-1-[4-(2-hydroxy-5-methoxybenzylideneamino)phenyl]ethanone and (E)-1-[4-(2-hydroxy-4-methoxybenzylideneamino)phenyl]ethanone: X-ray and DFT-calculated structures
(Elsevier, 2011) Sahin, Onur; Buyukgungor, Orhan; Albayrak, Cigdem; Odabasoglu, Mustafa
The isomeric structures of (E)-1-[4-(2-hydroxy-5-methoxybenzylideneamino)phenyl] ethanone (I) and (E)-1-[4-(2-hydroxy-4-methoxybenzylideneamino)phenyl]ethanone (II), both C16H15NO3, have been determined using X-ray diffraction techniques and characterized by IR, and their molecular structures have also been optimized at the B3LYP/6-31G(d,p) level using density functional theory (DFT). The energetic behaviors of the title compounds in solvent media have been examined using B3LYP method with the 6-31G(d,p) basis set by applying the polarizable continuum model (PCM). The total energies of the title compounds decrease with the increasing polarity of the solvent. In addition, DFT calculations of the title compounds' molecular electrostatic potentials (MEP) were performed at the B3LYP/6-31G(d,p) level of theory. X-ray study shows that the title compounds both have strong intramolecular O-H center dot center dot center dot N hydrogen bonds. The molecules of! are linked into a one-dimensional framework structure by C-H center dot center dot center dot pi interactions, while in II, intermolecular pi center dot center dot center dot pi interactions result in the formation of infinite chains running along the [010].
(E)-2-[(4-Chlorophenyl)iminomethyl]-5-methoxyphenol and (E)-2-[(2-chlorophenyl)iminomethyl]-5-methoxyphenol: X-ray and DFT-calculated structures
(Int Union Crystallography, 2009) Kosar, Basak; Albayrak, Cigdem; Odabasoglu, Mustafa; Buyukgungor, Orhan
The crystal structures of the title 4-chlorophenyl, (I), and 2-chlorophenyl, (II), compounds, both C14H12ClNO2, have been determined using X-ray diffraction techniques and the molecular structures have also been optimized at the B3LYP/6-31 G(d, p) level using density functional theory (DFT). The X-ray study shows that the title compounds both have strong intramolecular O-H center dot center dot center dot N hydrogen bonds and that the crystal networks are primarily determined by weak C-H center dot center dot center dot pi and van der Waals interactions. The strong intramolecular O-H center dot center dot center dot N hydrogen bond is evidence of the preference for the phenol-imine tautomeric form in the solid state. The IR spectra of the compounds were recorded experimentally and also calculated for comparison. The results from both the experiment and theoretical calculations are compared in this study.
Existence of a resonance hybrid structure as a result of proton tautomerism in (±)-(E)-4-Bromo-2-[(2,3-dihydroxypropylimino)methyl]phenol racemate
(Pergamon-Elsevier Science Ltd, 2014) Albayrak, Cigdem; Kastas, Gokhan; Odabasoglu, Mustafa; Buyukgungor, Orhan
o-Hydroxy Schiff bases have two tautomers known as phenol-imine and keto-amine forms. In the present work, the tautomerism in (E)-4-Bromo-2-[(2,3-dihydroxypropylimino)methyl]phenol compound has been investigated by experimental (XRD, FT-IR and UV-vis) and computational (DFT and TD-DFT) methods. The X-ray diffraction (XRD) study reveals that the title compound favors a resonance hybrid structure of phenol-imine and keto-amine forms in the solid state rather than having these forms separately or jointly. Experimental UV-vis study of proton transfer process in solvent media (Benzene, DMSO and EtOH) shows the preference of phenol-imine form in benzene while both phenol-imine and keto-amine characteristics are present in EtOH and DMSO. (C) 2013 Elsevier B.V. All rights reserved.
Experimental (X-ray, FT-IR and UV-vis spectra) and theoretical methods (DFT study) of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol
(Pergamon-Elsevier Science Ltd, 2014) Demircioglu, Zeynep; Albayrak, Cigdem; Buyukgungor, Orhan
A suitable single crystal of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol, formulated as C15H15N1O2, reveals that the structure is adopted to its E configuration about the azomethine C=N double bond. The compound adopts a enol-imine tautomeric form with a strong intramolecular O-H center dot center dot center dot N hydrogen bond. The single crystal X-ray diffraction analysis at 296 K crystallizes in the monoclinic space group P21/c with a = 13.4791(11) angstrom, b = 6.8251(3) angstrom, c = 18.3561( 15) angstrom, alpha = 90 degrees, beta= 129.296(5)degrees, gamma = 90 degrees and Z = 4. Comprehensive theoretical and experimental structural studies on the molecule have been carried out by FT-IR and UV-vis spectrometry. Optimized molecular structure and harmonic vibrational frequencies have been investigated by DFT/B3LYP method with 6-31G(d,p) basis set. Stability of the molecule, hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed by using natural bond orbital (NBO) analysis. Electronic structures were discussed by TD-DFT method and the relocation of the electron density were determined. The energetic behavior of the title compound has been examined in solvent media using polarizable continuum model (PCM). Molecular electrostatic potential (MEP), Mulliken population method and natural population analysis (NPA) have been studied. Nonlinear optical (NLO) properties were also investigated. In addition, frontier molecular orbitals analysis have been performed from the optimized geometry. An ionization potential (I), electron affinity (A), electrophilicity index (omega), chemical potential (mu), electronegativity (chi), hardness (eta), and softness (S), have been investigated. (C) 2014 Elsevier B.V. All rights reserved.
Experimental (X-ray, FT-IR and UV-vis spectra) and theoretical methods (DFT study) of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol (vol 128, pg 748. 2014)
(Pergamon-Elsevier Science Ltd, 2014) Demircioglu, Zeynep; Albayrak, Cigdem; Buyukgungor, Orhan
[No abstract available]
Experimental and density functional theory (DFT) studies on (E)-2-Acetyl-4-(4-nitrophenyldiazenyl) phenol
(Elsevier, 2011) Yazici, Serap; Albayrak, Cigdem; Gumrukcuoglu, Ismail; Senel, Ismet; Buyukgungor, Orhan
A suitable single crystal of (E)-2-Acetyl-4-(4-nitrophenyldiazerwl) phenol, formulated as C14H11N3O4, (I), reveals that the structure is adopted to its E configuration and molecules are linked by C-H center dot center dot center dot O hydrogen bonds. The title compound which has been characterized by IR, UV and single crystal X-ray diffraction analysis at 150K crystallizes in the monoclinic space group C 2/c with a= 12.8640(8) angstrom, b = 7.3264(3) angstrom, c = 26.9330(17) angstrom, alpha = 90 degrees, beta = 93.052(5)degrees, gamma = 90 degrees, Z = 7. The molecular structure and geometry have also been optimized using B3LYP density functional theory method employing the 6-31G (d, p) basis set. To acquire lowest- energy molecular conformation of the title molecule, the selected torsion angle is varied every 10 and molecular energy profile is calculated from -180 degrees to +180 degrees. Furthermore, the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, nonlinear optical properties (NLO) and thermodynamic properties for the title molecule are also described from the computational process. (c) 2010 Elsevier B.V. All rights reserved.
Experimental and quantum chemical computational study of (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone
(Pergamon-Elsevier Science Ltd, 2012) Yazici, Serap; Albayrak, Cigdem; Gumrukcuoglu, Ismail Erdem; Senel, Ismet; Buyukgungor, Orhan
In this work, the azo dye, (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone, has been synthesized and characterized by IR. and X-ray single-crystal determination. In the theoretical calculations, the stable structure geometry of the isolated molecule in gas phase was investigated under the framework of the density functional theory (B3LYP) with 6-31G (d, p). To designate lowest energy molecular conformation of the title molecule, the selected torsion angle was varied every 10 degrees and the molecular energy profile was calculated from - 180 degrees to +180 degrees. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, and thermodynamic properties were described from the computational process. In addition to these calculations, we were investigated solvent effects on the nonlinear optical properties (NLO) of the title compound. (C) 2012 Elsevier B.V. All rights reserved.
Hexakis(4-phormylphenoxy)cyclotriphosphazene: X-ray and DFT-calculated structures
(Maik Nauka/Interperiodica/Springer, 2010) Albayrak, Cigdem; Kosar, Basak; Odabasoglu, Mustafa; Buyukgungor, Orhan
The crystal structure of hexakis(4-phormylphenoxy)cyclotriphosphazene is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has C-HaEuro broken vertical bar pi interaction with phosphazene ring. The molecules in the unit cell are packed with Van der Waals and dipole-dipole interactions and the molecules are packed in zigzag shaped. Optimized molecular geometry is calculated with DFT at B3LYP/6-311G(d,p) level. The results from both experimental and theoretical calculations are compared in this study.
Molecular structure of (Z)-6-[(5-chloro-2-hydroxyphenylamino) methylene]-3-(diethylamino)cyclohexa-2,4-dienone: A combined experimental and theoretical study
(Elsevier, 2011) Kosar, Basak; Albayrak, Cigdem; Odabasoglu, Mustafa; Buyukgungor, Orhan
The crystal structure and spectroscopic properties of ortho-hydroxy Schiff base compound (Z)-6-[(5-chloro-2-hydroxyphenylamino)methylene]-3-(diethylamino)cyclohexa-2,4-dienone were determined by X-ray diffraction, IR and UV-Vis spectroscopy techniques. Molecules of the compound exist as NH tautomeric form in solid state. The gas phase geometry optimizations of two possible tautomeric forms of the title compound were achieved using OFT calculations at B3LYP/6-31G(d,p) level of theory. In order to describe the potential energy barrier belonging to the intramolecular proton transfer and to observe the effects of transfer on the molecular geometry, a relaxed potential energy surface (PES) scan was performed based on the optimized geometry of the NH tautomeric form by varying the redundant internal coordinate, N-H bond distance. At the same level of theory, the vibrational frequencies were calculated and compared with the experimental frequencies. The electronic absorption spectra of the tautomers were calculated using time-dependent density functional theory (TO-OFT) method started from solution phase optimized geometries and compared with the experimental ones. Crown Copyright (c) 2010 Published by Elsevier B.V. All rights reserved.
Molecular structure, quantum mechanical calculation and radical scavenging activities of (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds
(Pergamon-Elsevier Science Ltd, 2014) Alasalvar, Can; Soylu, Mustafa Serkan; Guder, Aytac; Albayrak, Cigdem; Apaydin, Gokhan; Dilek, Nefise
In this study, (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds have been.synthesized and characterized by using X-ray crystallographic method, FT-IR and Density functional method. The molecular geometry, vibrational frequencies of, the title compounds in the ground state have been calculated by using B3LYP with the 6-31G(d,p) basis set. The tautomeric form of the compounds has been demonstrated by using single crystal X-ray method, FT-IR spectrometer and DFT method. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map and NBO analysis of the compounds are performed at B3LYP/6-31G(d,p) level. It may be remarked that the free radical scavenging activities of the title compounds were assessed using DPPH., DMPD.+, and ABTS(.+) assays. The obtained results show that especially compound 2 has effective DPPH. (SC50 1.52 +/- 0.14 mu g/mL), DMPD.+ (SC50 1.22 +/- 0.21 mu g/mL), and ABTS' (SC50 3.32 +/- 0.17 mu g/mL) scavenging activities compared with standards (BHA, rutin, and trolox). (C) 2014 Elsevier B.V. All rights reserved.
Molecular structure, spectroscopic investigations, second-order nonlinear optical properties and intramolecular proton transfer of (E)-5-(diethylamino)-2-[(4-propylphenylimino)methyl]phenol: A combined experimental and theoretical study
(Pergamon-Elsevier Science Ltd, 2012) Kosar, Basak; Albayrak, Cigdem; Ersanli, Cem Cuneyt; Odabasoglu, Mustafa; Buyukgungor, Orhan
This work presents a combined experimental and theoretical study on an ortho-hydroxy Schiff base compound, (E)-5-(diethylamino)-2-[(4-propylphenylimino)methyl]phenol. The crystal structure and spectroscopic properties of the compound have been determined by using X-ray diffraction, IR and UV-vis spectroscopy techniques. The electronic structure, vibrational frequencies and electronic absorption spectra have been investigated from the calculative point of view. A relaxed potential energy surface scan has been performed based on the optimized geometry of OH tautomeric form to describe the potential energy barrier belonging to intramolecular proton transfer and to observe the effects of transfer on the molecular geometry. The second-order nonlinear optical properties have been investigated based on the first static hyperpolarizability (beta) by using the density functional theory. (C) 2012 Elsevier B.V. All rights reserved.
Probing the compound (E)-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol mainly from the point of tautomerism in solvent media and the solid state by experimental and computational methods
(Elsevier, 2011) Albayrak, Cigdem; Kastas, Gokhan; Odabasoglu, Mustafa; Buyukgungor, Orhan
In this study, (E)-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol compound was investigated by mainly focusing on stacking interactions assembling the supramolecular network of the compound and on tautomerism in solvent media and in the solid state. In doing so. the molecular structure and spectroscopic properties of (E)-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol were experimentally characterized by X-ray diffraction, FT-IR. NMR and UV/Vis spectroscopic techniques and computationally by DFT method. The X-ray diffraction and FT-IR analyses of the title compound reveal the existence of enol form in the solid state. The non-covalent C-H center dot center dot center dot pi and inter-molecular hydrogen bonding interactions assemble the supramolecular structure of the title compound by forming 4-connected (4,4)-net in Wells nomenclature. The dependence of tautomerism on solvent types was studied on the basis of UV/Vis spectra recorded in different organic solvents. The results showed that the title compound exists in enol form in all solvents. Computational investigation of enol-keto tautomerism was carried out at B3LYP (6-311G(d,p)) level for both enol and keto forms. The results obtained for enol form are more compatible to the experimental results than those of keto form. TD-DFT calculations carried out in both gas and solution phases indicate that the title compound adopt only enol form in solution. The enol-keto tautomerism was also investigated by evaluating the changes in thermodynamic properties (heat capacity, entropy, enthalpy and Gibbs free energy) with varying temperatures, showing that the formation of tautomerism in the title compound is non-spontaneous between 100 and 500 K and that the title compound must exist in enol form. (C) 2011 Elsevier B.V. All rights reserved.
Probing the compound (E)-5-(diethylamino)-2-[(4-methylphenylimino)methyl]phenol mainly from the point of tautomerism in solvent media and the solid state by experimental and computational methods
(Pergamon-Elsevier Science Ltd, 2011) Albayrak, Cigdem; Kastas, Gokhan; Odabasoglu, Mustafa; Frank, Rene
In this study, the molecular structure and spectroscopic properties of (E)-5-(diethylamino)-2-[(4-methylphenylimino)methyl]phenol were characterized experimentally by X-ray diffraction, FT-IR and UV-vis spectroscopic techniques and computationally by DFT method. It is concluded on the basis of X-ray diffraction and FT-IR analyses that the title compound exists in enol form in the solid state. UV-vis spectra of the title compound were recorded in different organic solvents to investigate the dependence of tautomerism on solvent types. The tautomerism-solvent relation was also studied by computational methods to have more insight on structural properties. The geometry optimization of the title compound in gas phase was performed by using DFT (B3LYP) method with 6-311G(d,p) basis set. The geometry optimizations in solvent media were carried out at the same theory level by the polarizable continuum model (PCM). In the calculation of excitation energies, TD-DFT calculations were carried out in both gas and solution phases. The computational investigation of non-linear optical properties indicates that the title compound has a good second order nonlinear optical property. The thermodynamic properties were obtained in the range of 100-500 K. (C) 2011 Elsevier B.V. All rights reserved.
Single stranded helical chains of C-H•••π interactions further connected by halogen-halogen interactions of type I to construct supramolecular structure of (E)-5-(diethylamino)-2-[(4-iodophenylimino)methyl]phenol compound
(Pergamon-Elsevier Science Ltd, 2012) Kastas, Gokhan; Albayrak, Cigdem; Odabasoglu, Mustafa; Frank, Rene
In this study, (E)-5-(diethylamino)-2-[(4-iodophenylimino)methyl]phenol compound was investigated from the point of stacking interactions assembling the supramolecular network, conformational isomerism and tautomerism. For this purpose, X-ray diffraction, FT-IR and UV/Vis spectroscopic techniques were used, giving the following structural and spectroscopic properties of the compound: The title compound has two conformers (anti and eclipsed) in the crystal structure resulting from rotation about C-N single bond of ethyl group. Both conformers prefer enol form in the solid state, adopting E configuration about the C=N double bond. The supramolecular architecture of the compound is constructed by two non-covalent interactions as C-H center dot center dot center dot pi and halogen-halogen interactions. The repetition of C-H center dot center dot center dot pi interactions is resulted in a single-stranded helical structure. The helical structures are further connected by C-I center dot center dot center dot I-C interactions of Type I to construct the two dimensional supramolecular network defined as (6,3)-net in Wells nomenclature. The title compound adopts both enol and keto forms in EtOH (a polar and protic solvent) while enol form is preferred in the solid state. (C) 2012 Elsevier B.V. All rights reserved.

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