scholarly journals Crystal structure and DFT study of (E)-2,6-di-tert-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-ylidene)methyl}phenol

2017 ◽  
Vol 73 (10) ◽  
pp. 1449-1452
Author(s):  
Md. Serajul Haque Faizi ◽  
Ashanul Haque ◽  
Mustafa Dege ◽  
Necmi Dege ◽  
Maria L. Malysheva
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Density Functional ◽  
Condensation Reaction ◽  
Monoclinic Space Group ◽  
Functional Theory ◽  
Compound C ◽  
Ring Motif

The title compound, C20H27N3O, was synthesized by condensation reaction of 3,5-di-tert-butyl-4-hydroxybenzaldehyde and 2-hydrazinylpyridine, and crystallizes in the centrosymmetric monoclinic space groupC2/c. The conformation about the C=N bond isE. The dihedral angle between the rings is 18.1 (3)°. An intermolecular N—H...N hydrogen bond generates anR22(8) ring motif. In the crystal, N—H...N hydrogen bonds connect pairs of molecules, forming dimers. Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state.

scholarly journals Crystal structure and DFT study of 8-hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde

2017 ◽  
Vol 73 (5) ◽  
pp. 791-794
Author(s):  
Md. Serajul Haque Faizi ◽  
Necmi Dege ◽  
Maria L. Malysheva
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Aromatic Rings ◽  
Functional Theory ◽  
Compound C ◽  
Structure Density ◽  
Intramolecular Hydrogen ◽  
Ring Motif

In the title compound, C13H15NO2, the fused non-aromatic rings of the julolidine moiety adopt envelope conformations. The hydroxy group forms an intramolecular hydrogen bond to the aldehyde O atom, generating anS(6) ring motif. Weak intermolecular C—H...O hydrogen bonds help to stabilize the crystal structure. Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state.

scholarly journals Crystal structure and DFT study of (E)-N-[2-(1H-indol-3-yl)ethyl]-1-(anthracen-9-yl)methanimine

2017 ◽  
Vol 73 (9) ◽  
pp. 1329-1332
Author(s):  
Md. Serajul Haque Faizi ◽  
Necmi Dege ◽  
Sergey Malinkin ◽  
Tetyana Yu. Sliva
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional ◽  
Condensation Reaction ◽  
Ring System ◽  
Two Dimensional ◽  
Indole Ring ◽  
Functional Theory ◽  
Compound C ◽  
The Density Functional Theory

The title compound, C25H20N2, (I), was synthesized from the condensation reaction of anthracene-9-carbaldehyde and tryptamine in dry ethanol. The indole ring system (r.m.s. deviation = 0.016 Å) makes a dihedral angle of 63.56 (8)° with the anthracene ring (r.m.s. deviation = 0.023 Å). There is a short intramolecular C—H...N interaction present, and a C—H...π interaction involving the two ring systems. In the crystal, the indole H atom forms an intermolecular N—H...π interaction, linking molecules to form chains along theb-axis direction. There are also C—H...π interactions present, involving the central and terminal rings of the anthracene unit, linking the chains to form an overall two-dimensional layered structure, with the layers parallel to thebcplane. The density functional theory (DFT) optimized structure, at the B3LYP/6-311 G(d,p) level, is compared with the experimentally determined molecular structure in the solid state.

scholarly journals Crystal structure ofN,N′-didecylpyromellitic diimide

2017 ◽  
Vol 73 (6) ◽  
pp. 838-841 ◽  
Author(s):  
Hansu Im ◽  
Myong Yong Choi ◽  
Cheol Joo Moon ◽  
Tae Ho Kim
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional Theory ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Asymmetric Unit ◽  
Functional Theory ◽  
Compound C ◽  
Herringbone Structure

The title compound, C30H44N2O4[systematic name: 2,6-didecylpyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetraone], consists of a central pyromellitic diimide moiety with terminal decyl groups at the N-atom positions. The centre of the molecule lies on a crystallographic inversion centre so the asymmetric unit contains one half-molecule. The molecule exhibits a rod-shaped conformation, like other similar compounds of this type, the distance between the ends of terminal decyl groups being 32.45 Å. The packing is dominated by a lamellar arrangement of the molecules, which is reinforced by C—H...O hydrogen bonds and C—O...π interactions, forming a classic herringbone structure. The molecular structure is consistent with the theoretical calculations performed by density functional theory (DFT).

scholarly journals 4-Bromo-2-[({2-[(2-hydroxyethyl)amino]ethyl}imino)methyl]phenol

IUCrData ◽  
2021 ◽  
Vol 6 (4) ◽  
Author(s):  
Erika Samoľová ◽  
Aliakbar Dehno Khalaji ◽  
Václav Eigner
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Condensation Reaction ◽  
Monoclinic Space Group ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
Schiff Base Compound ◽  
Ring Motif ◽  
Base Compound

The new title Schiff base compound, C11H15BrN2O2, crystallizes in the monoclinic space group P21 with two independent molecules in the asymmetric unit. It was prepared by the condensation reaction of 5-bromo-2-hydroxybenzaldehyde and aminoethylethanolamine. There is an intramolecular O—H...N hydrogen bond with an S(6) ring motif. Moreover, there are intermolecular C—H...N, C—H...O and Br...O interactions in the crystal structure of the title compound.

scholarly journals Crystal structure of (E)-2-({[2-(1,3-dioxan-2-yl)phenyl]imino}methyl)phenol

2015 ◽  
Vol 71 (5) ◽  
pp. o357-o358
Author(s):  
Zhengyi Li ◽  
Song Shi ◽  
Kun Zhou ◽  
Liang Chen ◽  
Xiaoqiang Sun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Condensation Reaction ◽  
Chair Conformation ◽  
Equatorial Position ◽  
Aromatic Rings ◽  
Bond Forming ◽  
Compound C ◽  
Ring Motif

The title compound, C17H17NO3, prepared by the condensation reaction of 2-(1,3-dioxan-2-yl)aniline and salicylaldehyde, has anEconformation about the C=N bond. The six-membered O-heterocycle adopts a chair conformation, with the bond to the aromatic ring located at its equatorial position. The dihedral angle between the aromatic rings is 36.54 (9)°. There is an intramolecular N—H...O hydrogen bond forming anS(6) ring motif. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming chains along thea-axis direction. Within the chains, there are C—H...π interactions involving adjacent molecules.

scholarly journals Crystal structure of 2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl]-N-(o-tolyl)acetamide

2015 ◽  
Vol 71 (10) ◽  
pp. o788-o789
Author(s):  
Dang-Dang Li ◽  
Xin-Wei Shi ◽  
Qiang-Qiang Lu ◽  
Sheng-Kun Li
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Compound C ◽  
Amide Derivative ◽  
Ring Motif

The title compound, C23H35NO2, is an amide derivative of the lactone (+)-sclareolide, and was synthesized from natural sclareol. In the molecular structure, the two six-membered rings (AandB) of the labdane skeleton aretrans-fused, and adopt chair conformations. There is an intramolecular N—H...O hydrogen bond present forming anS(7) ring motif. In the crystal, O—H...O hydrogen bonds link the molecules into helical chains propagating along theb-axis direction. The chains are linkedviaC—H...π interactions, forming a three-dimensional structure.

Die Kristallstruktur von N,N'-Ditosyl-/7-phenylendiamin, Dichtefunktionaltheorie-Berechnungen von Konformationen und Wasserstoffbrücken-Motive von Sulfonamiden / Interactions in M olecular Crystals, 146 [1, 2], The Crystal Structure of N,N'-Ditosyl-p-phenylenediam ine, Density Functional Theory Calculations of Conformations and Hydrogen Bond Motifs in Sulfonamides

1998 ◽  
Vol 53 (12) ◽  
pp. 1389-1400 ◽  
Author(s):  
Hans Bock ◽  
Norbert Nagel ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Carbonic Acid ◽  
Density Functional Theory Calculations ◽  
Monoclinic Space Group ◽  
Functional Theory ◽  
Phenyl Rings ◽  
Structural Database ◽  
Methyl Benzene

In a study preceeding the investigation of a novel class of inclusion compounds, the lowtemperature crystal structure o f the host-m olecule N ,N ’-ditosyl-p-phenylenediamine has been determined. It crystallizes in the monoclinic space group P21/N with two formula units in the unit cell, forming layers of hydrogen-bonded molecules. The essential subunits are rigid phenyl rings and flexible sulfonamide linkages C -N(H)-S(O2)-C, the conformations o f which are discussed by comparison with data from the Cambridge Structural Database and based on density functional theory (DFT) as well as semiempirical PM3 calculations for the selected model compounds, N-methyl-methane-, N-methyl-benzene- and N-phenyl-methane-sulfonamide. The torsion angle dependent energy and enthalpy profiles allow estimates o f the rotational barriers around the C -S-N -C bonds. In addition, potential hydrogen bonding by the host molecule is discussed in comparison to analogous carbonic acid derivatives.

scholarly journals Crystal structure of (E)-9-({[4-(diethylamino)phenyl]imino}methyl)-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-8-ol

2017 ◽  
Vol 73 (1) ◽  
pp. 38-40 ◽  
Author(s):  
Md. Serajul Haque Faizi ◽  
Musheer Ahmad ◽  
Anatoly A. Kapshuk ◽  
Irina A. Golenya
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Condensation Reaction ◽  
The Other ◽  
Boat Conformation ◽  
Aromatic Rings ◽  
Compound C ◽  
Intramolecular Hydrogen ◽  
Ring Motif

The title compound, C23H29N3O, was synthesized from the condensation reaction of 8-hydroxyjulolidine-9-carbaldehyde andN,N-diethyl-p-phenylenediamine. The hydroxy group forms a intramolecular hydrogen bond to the imine N atom and generates anS(6) ring motif. The conformation about the C=N bond isE, and the aromatic ring of the julolidine moiety is inclined to the benzene ring by 3.74 (14)°. One of the fused non-aromatic rings of the julolidine moiety adopts an envelope conformation and the other has a screw-boat conformation. In the crystal, molecules are linked by C—H...π interactions involving the aromatic julolidine ring, forming slabs parallel to thebcplane. The tricyclic fragment of the julolidine ring and the azomethine C=N bond are disordered over two sets of sites with a refined occupancy ratio of 0.773 (3):0.227 (3).

scholarly journals Crystal structure and DFT computational studies of (E)-2,4-di-tert-butyl-6-{[3-(trifluoromethyl)benzyl]iminomethyl}phenol

2020 ◽  
Vol 76 (5) ◽  
pp. 732-735
Author(s):  
Nihal Kan Kaynar ◽  
Hasan Tanak ◽  
Mustafa Macit ◽  
Namık Özdemir
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional ◽  
Basis Set ◽  
Aromatic Rings ◽  
Dft Methods ◽  
Functional Theory ◽  
Compound C ◽  
Potential Map ◽  
Good Agreement

The title compound, C23H28F3NO, is an ortho-hydroxy Schiff base compound, which adopts the enol–imine tautomeric form in the solid state. The molecular structure is not planar and the dihedral angle between the planes of the aromatic rings is 85.52 (10)°. The trifluoromethyl group shows rotational disorder over two sites, with occupancies of 0.798 (6) and 0.202 (6). An intramolecular O—H...N hydrogen bonding generates an S(6) ring motif. The crystal structure is consolidated by C—H...π interactions. The molecular structure was optimized via density functional theory (DFT) methods with the B3LYP functional and LanL2DZ basis set. The theoretical structure is in good agreement with the experimental data. The frontier orbitals and molecular electrostatic potential map were also examined by DFT computations.

1-(Ylomethyl)cyclopentyl 1′,2′-phenylene orthocarbonate

2007 ◽  
Vol 63 (11) ◽  
pp. o4300-o4300 ◽  
Author(s):  
Richard Betz ◽  
Peter Klüfers
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Density Functional ◽  
Intermolecular Forces ◽  
Van Der Waals Interactions ◽  
Steric Strain ◽  
Functional Theory ◽  
Vicinal Diol ◽  
Typical Difference

The dispiro title compound (systematic name: 1,4,6,13-tetraoxa-2,3-benzodispiro[4.1.4.2]tridecane), C13H14O4, is an asymmetric orthocarbonic acid ester of an aromatic and an aliphatic vicinal diol. C—O bond lengths at the orthoester centre show a typical difference of about 0.06 Å, as has been observed for related spiro esters with an aliphatic component that does not impose steric strain in the vicinity of the orthocarbonic acid centre. The C—O bond-length differences are also observed in density functional theory (DFT) calculations, thus ruling out a decisive influence of intermolecular forces in the crystal structure. The crystal structure is a polar arrangement of the ester molecules established by van der Waals interactions and, atypically for this class of compounds, by a relatively short C—H...O hydrogen bond.

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