scholarly journals Synthesis and crystal structure of methyl 3-(3-hydroxy-3-phenylprop-2-enoyl)benzoate

2018 ◽  
Vol 74 (6) ◽  
pp. 816-819
Author(s):  
Irina S. Zharinova ◽  
Alfiya A. Bilyalova ◽  
Stanislav I. Bezzubov
Keyword(s):  
Hydrogen Bond ◽  
Tautomeric Form ◽  
Crystal Packing ◽  
Analytical Techniques ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
Compound C ◽  
Vis Spectroscopy ◽  
Density Map ◽  
The Difference

The title compound, C17H14O4, was synthesized under mild conditions and characterized by various analytical techniques. Combined NMR and X-ray diffraction data show that the substance exists exclusively in the enol tautomeric form. An intramolecular ...O=C—C=C—OH... hydrogen bond is present in the molecular structure. The analysis of the difference density map disclosed two adjacent positions of a disordered hydrogen atom taking part in this hydrogen bond, indicating the presence of two enol tautomers in the crystal. The enol molecules are assembled through numerous C—H...π and π–π as well as weak C(aryl)—H...O interactions, thus forming a dense crystal packing. The obtained substance was also studied by UV–Vis spectroscopy and cyclic voltammetry.

scholarly journals 2-((E)-{[4-(Hydroxymethyl)phenyl]imino}methyl)phenol

2012 ◽  
Vol 68 (6) ◽  
pp. o1618-o1618 ◽  
Author(s):  
Shaaban K. Mohamed ◽  
Antar A. Abdelhamid ◽  
Mehmet Akkurt ◽  
Phillip E. Fanwick ◽  
A. M. Maharramov
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Tautomeric Form ◽  
Crystal Packing ◽  
Two Dimensional ◽  
Aromatic Rings ◽  
Compound C ◽  
Ring Motif

The title compound, C14H13NO2, adopts the enol–imine tautomeric form, with an intramolecular O—H...N hydrogen bond which generates an S(6) ring motif. The dihedral angle between the aromatic rings is 7.85 (7)°. The crystal structure is stabilized by O—H...O, O—H...N and C—H...O hydrogen bonds, forming a two-dimensional array that stacks along the a axis. In addition, a C—H...π interaction contributes to the stabilization of the crystal packing.

scholarly journals Crystal structure of (E)-2-(tert-butylamino)-4-(tert-butylimino)naphthalen-1(4H)-one

2018 ◽  
Vol 74 (7) ◽  
pp. 973-976 ◽  
Author(s):  
Guy Lamoureux ◽  
Mónica Alvarado-Rojas ◽  
Leslie W. Pineda
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Carbonyl Group ◽  
Title Compound ◽  
Tautomeric Form ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Van Der Waals Interactions ◽  
Compound C ◽  
Intramolecular Hydrogen

The title compound, C18H24N2O, is the first example of a naphthoquinone imine derivative isolated in the 4-imine/2-amine tautomeric form having bulky alkyl substituents at the N atoms. The molecular conformation is stabilized by an intramolecular hydrogen bond between the amine and a carbonyl group and by London attraction between the two tert-butyl groups. Only van der Waals interactions were identified in the crystal packing.

scholarly journals Crystal structure and theoretical studies of two π-conjugated fused-ring chalcones: (E)-1-(anthracen-9-yl)-3-(9-ethyl-9H-carbazol-3-yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-[4-(9H-carbazol-9-yl)phenyl]prop-2-en-1-one

2018 ◽  
Vol 74 (9) ◽  
pp. 1302-1308 ◽  
Author(s):  
Dian Alwani Zainuri ◽  
Ibrahim Abdul Razak ◽  
Suhana Arshad
Keyword(s):  
Intermolecular Interactions ◽  
Density Functional ◽  
Crystal Packing ◽  
Dft Method ◽  
Geometrical Parameters ◽  
X Ray Diffraction ◽  
Molecular Systems ◽  
The Density Functional Theory ◽  
Vis Spectroscopy ◽  
The Difference

The title chalcones, C31H23NO and C35H23NO, were synthesized via Claisen–Schmidt condensation reactions. Both structures were solved and refined using single-crystal X-ray diffraction data and optimized at the ground state using the density functional theory (DFT) method with the B3LYP/6-311++G(d,p) level. In the crystals, π–π interations and weak C—H...O and C—H...π interactions are observed. The effect of these intermolecular interactions in the solid state can be seen by the difference between the experimental and theoretical optimized geometrical parameters. The structures have also been characterized by UV–Vis spectroscopy. The smallest energy gaps of 2.86 and 2.96 eV enhance the nonlinear responses of such molecular systems. Hirshfeld surface analyses and 2D (two-dimensional) fingerprint plots were used to quantify the intermolecular interactions present in the crystal, indicating that these are the most important contribution to the crystal packing.

scholarly journals (Z)-4-n-Butyl-2-(4-chlorobenzylidene)-2H-1,4-benzothiazin-3(4H)-one

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Mohamed Ellouz ◽  
Nada Kheira Sebbar ◽  
Younes Ouzidan ◽  
Manpreet Kaur ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Crystal Packing ◽  
Boat Conformation ◽  
Compound C ◽  
Phenyl Rings

In the title compound, C19H18ClNOS, the thiazin-3-one ring adopts a slightly distorted screw-boat conformation. An intramolecular C—H...S hydrogen bond encloses anS(6) ring and affects the overall conformation of the molecule. The dihedral angle between the two phenyl rings is 52.3 (2)°. In the crystal, weak C—H...O intermolecular interactions stabilize the crystal packing.

scholarly journals Methyl 2-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene)(4-nitrophenyl)methyl]amino}-3-phenylpropanoate

2012 ◽  
Vol 68 (4) ◽  
pp. o1062-o1062
Author(s):  
Xin Zhang ◽  
Chen Sun ◽  
Fei-ran Li ◽  
Hua Zhang
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Tautomeric Form ◽  
Compound C

The molecule of the title compound, C27H24N4O5, exists in the keto–enamine tautomeric form, stabilized by an intramolecular N—H...O hydrogen bond. An intramolecular C—H...·O hydrogen bond also occurs. In the crystal, C—H...O hydrogen bonds link the molecules into chains.

scholarly journals (E)-2-(4-Benzyloxy-2-hydroxybenzylidene)-N-methylhydrazinecarbothioamide

2014 ◽  
Vol 70 (2) ◽  
pp. o112-o113
Author(s):  
N. R. Sajitha ◽  
M. Sithambaresan ◽  
M. R. Prathapachandra Kurup
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Compound C ◽  
Benzene Rings

The molecule of the title compound, C16H17N3O2S, adopts anEconformation with respect to the azomethine C=N bond. The hydrazinecarbothioamide fragment is close to planar, with a largest deviation from the least-squares plane of 0.079 (2) Å for the hydrazide N atom. This fragment forms a dihedral angle of 9.43 (9)° with the central benzene ring. The benzene rings are inclined to one another by 67.55 (12)°. The molecular conformation is stabilized by an intramolecular O—H...N hydrogen bond involving the azomethine N atom. In the crystal, molecules are linked through weak N—H...S and N—H...O hydrogen bonds into double ribbons along [010]. The crystal packing also features C—H...π interactions.

scholarly journals (2Z)-2-{[N-(2-Formylphenyl)-4-methylbenzenesulfonamido]methyl}-3-(4-methylphenyl)prop-2-enenitrile

2012 ◽  
Vol 68 (4) ◽  
pp. o1084-o1084
Author(s):  
D. Kannan ◽  
M. Bakthadoss ◽  
R. Madhanraj ◽  
S. Murugavel
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Dihedral Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Ring Motif

In the title compound, C25H22N2O3S, the sulfonyl-bound benzene ring forms dihedral angles of 36.8 (2) and 81.4 (2)°, respectively, with the formylbenzene and methylbenzene rings. The molecular conformation is stabilized by an intramolecular C—H...O hydrogen bond, which generates anS(5) ring motif. The crystal packing is stabilized by C—H...O hydrogen bonds, which generateC(11) chains along thebaxis. The crystal packing is further stabilized by π–π interactions [centroid–centroid distance = 3.927 (2) Å].

scholarly journals (2Z)-2-Bromo-3-[3,5-dibromo-4-(ethylamino)phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one

2007 ◽  
Vol 63 (11) ◽  
pp. o4308-o4309 ◽  
Author(s):  
Ray J. Butcher ◽  
Jerry P. Jasinski ◽  
Anil N. Mayekar ◽  
B. Narayana ◽  
H. S. Yathirajan
Keyword(s):  
Hydrogen Bond ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Phenyl Group ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Propyl Ketone ◽  
Phenyl Rings ◽  
The Mean ◽  
Intramolecular Hydrogen

In the title compound, C17H12Br3Cl2NO, the mean planes of the 3,5-dibromo-4-phenyl and 2,4-dichlorophenyl groups make a dihedral angle of 72.4 (2)°. The dihedral angles between the 2-bromoprop-2-en-1-one group and the two phenyl ring groups (3,5-dibromo-4-phenyl and 2,4-dichlorophenyl) are 71.1 (1) and 10.9 (4)°, respectively. The crystal packing is stabilized by intermolecular N—H...O hydrogen-bond interactions between the ethylamino H atom and the propyl ketone O atom, with the 3,5-dibromo-4-phenyl rings linked in chains in an alternate inverted pattern parallel and oblique to the ac face and diagonally along the a axis of the unit cell. An intramolecular hydrogen bond between the ethyl amino H atom and the 5-Br atom from the 3,5-dibromo-4-phenyl group helps stabilize the molecular conformation.

scholarly journals Crystal structure ofN-(propan-2-ylcarbamothioyl)benzamide

2015 ◽  
Vol 71 (1) ◽  
pp. o56-o57
Author(s):  
Jerry P. Jasinski ◽  
Mehmet Akkurt ◽  
Shaaban K. Mohamed ◽  
Mohamed A. Gad ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Central Plane ◽  
Prominent Feature ◽  
Compound C ◽  
Centrosymmetric Dimers

In the crystal structure of the title compound, C11H14N2OS, the six atoms of the central C2N2OS residue are coplanar (r.m.s. deviation = 0.002 Å), which facilitates the formation of an intramolecular N—H...O hydrogen bond, which closes anS(6) loop. The terminal phenyl ring is inclined with respect to the central plane [dihedral angle = 42.10 (6)°]. The most prominent feature of the crystal packing is the formation of {...HNCS}2synthons resulting in centrosymmetric dimers.

scholarly journals 2-Amino-6-{[(6-chloropyridin-3-yl)methyl](ethyl)amino}-1-methyl-5-nitro-4-phenyl-1,4-dihydropyridine-3-carbonitrile ethanol monosolvate

2012 ◽  
Vol 68 (4) ◽  
pp. o1146-o1146
Author(s):  
Chuan-Wen Sun ◽  
Yan-Xia Chen ◽  
Tian-Yan Liu
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Boat Conformation ◽  
Methyl Ethyl ◽  
Compound C ◽  
Dihydropyridine Ring

In the title compound, C21H21ClN6O2·C2H6O, a member of the insecticidal active neonicotinoid group of compounds, the 1,4-dihydropyridine ring adopts a boat conformation. An intramolecular C—H...O hydrogen bond occurs while the components are linked by an N—H...O interaction. The crystal packing is stablized by O—H...N hydrogen bonds and C—H...O interactions.

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