scholarly journals Crystal structure determination of two pyridine derivatives: 4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium hexafluoro-λ6-phosphane and 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-phenyl-1λ5-pyridin-1-ylium hexafluoro-λ6-phosphane

2019 ◽  
Vol 75 (2) ◽  
pp. 288-291
Author(s):  
J. Arul Martin Mani ◽  
M. Mercina ◽  
S. Antony Inglebert ◽  
P. Narayanan ◽  
V. Joseph ◽  
...  
Keyword(s):  
Double Bond ◽  
Benzene Ring ◽  
Pyridine Ring ◽  
Crystal Packing ◽  
Pyridine Derivatives ◽  
Compound I ◽  
Π Interactions ◽  
Molecular Salts ◽  
Compound Ii

The title molecular salts, C16H16NO+·PF6 −, (I), and C21H21N2 +·PF6 −, (II), are pyridine derivatives. In compound (I), the cation comprises a methyl N-substituted pyridine ring and a methoxy-substituted benzene ring connected by a C=C double bond. The F atoms of the PF6 − anion are disordered over two sets of sites with refined occupancy factors of 0.614 (7):0.386 (7). In compound (II), the cation comprises a pyridine ring attached to unsubstituted phenyl ring and a dimethylaniline ring, which are connected by a C=C double bond. The anion is PF6 −. In both salts, the cation adopts an E configuration with respect to the C=C bond. The pyridine ring makes a dihedral angle of 9.86 (12)° with the methoxy-substituted benzene ring in compound (I) and 11.2 (3)° with the dimethylamine-substituted benzene ring in compound (II). In compound (I), the crystal packing is stabilized by weak C—H...F intermolecular interactions which result in R 4 3(14) ring motifs, forming molecular sheets running parallel to (\overline{1}03). These are further stabilized by weak P—F...π interactions. In compound (II), the crystal packing is stabilized by C—H...F interactions, which result in R 6 6(40) ring motifs, forming molecular sheets running parallel to (101) and these are further connected by π–π interactions.

scholarly journals Steric repulsion and supramolecular assemblies via a two-dimensional plate by C—H...O hydrogen bonds in two closely related 2-(benzofuran-2-yl)-2-oxoethyl benzoates

2017 ◽  
Vol 73 (8) ◽  
pp. 1227-1231
Author(s):  
Li Yee Then ◽  
C. S. Chidan Kumar ◽  
Huey Chong Kwong ◽  
Yip-Foo Win ◽  
Siau Hui Mah ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Molecular Structures ◽  
Steric Repulsion ◽  
Two Dimensional ◽  
Compound I ◽  
Intermolecular Hydrogen Bonds ◽  
Π Interactions ◽  
Phenyl Rings ◽  
Compound Ii

2-(Benzofuran-2-yl)-2-oxoethyl 2-chlorobenzoate, C17H11ClO4 (I), and 2-(benzofuran-2-yl)-2-oxoethyl 2-methoxybenzoate, C18H14O5 (II), were synthesized under mild conditions. Their chemical and molecular structures were analyzed by spectroscopic and single-crystal X-ray diffraction studies, respectively. These compounds possess different ortho-substituted functional groups on their phenyl rings, thus experiencing extra steric repulsion force within their molecules as the substituent changes from 2-chloro (I) to 2-methoxy (II). The crystal packing of compound (I) depends on weak intermolecular hydrogen bonds and π–π interactions. Molecules are related by inversion into centrosymmetric dimers via C—H...O hydrogen bonds, and further strengthened by π–π interactions between furan rings. Conversely, molecules in compound (II) are linked into alternating dimeric chains propagating along the [101] direction, which develop into a two-dimensional plate through extensive intermolecular hydrogen bonds. These plates are further stabilized by π–π and C—H...π interactions.

Synthesis and structural characterization of N,N′-diarylpiperazine N,N′-dioxide tetrahydrates (aryl = o-tolyl, p-tolyl, p-chlorophenyl)

1988 ◽  
Vol 66 (8) ◽  
pp. 1836-1847 ◽  
Author(s):  
Chun-Kiu Kwok ◽  
Thomas C. W. Mak
Keyword(s):  
Crystal Packing ◽  
Direct Method ◽  
Water Molecules ◽  
Compound I ◽  
Space Group ◽  
X Ray ◽  
A Site ◽  
Compound Ii

The synthesis and X-ray structure determination of N,N′-di(o-tolyl)piperazine N,N′-dioxide tetrahydrate, I, N,N′-di(p-tolyl)piperazine N,N′-dioxide tetrahydrate, II, and N,N′-di(p-chlorophenyl)piperazine N,N′-dioxide tetrahydrate, III, are described. Compound I crystallizes in space group [Formula: see text] with a = 7.778(1), b = 7.915(2), c = 8.919(2) Å, α = 106.25(2), β = 99.56(1), γ = 108.80(2)°, and Z = 1. Compound II crystallizes in space group [Formula: see text] with a = 6.558(1), b = 7.134(2), c = 11.610(3) Å; α = 73.23(2), β = 78.08(2), γ = 72.67(2)°, and Z = 1. Compound III crystallizes in space group P21/c with a = 9.159(3), b = 12.390(4), c = 8.339(4) Å, β = 97.38(3)°, and Z = 2. The structures of I–III were solved by the direct method and refined to R = 0.049 (1749 observed MoKα reflections), 0.055 (2651 observed reflections), and 0.035 (1827 observed reflections), respectively. In each case, the N,N′-dioxide molecule occupies a site of symmetry [Formula: see text]. The piperazine ring takes the chair form, with two N—O bonds oriented axially in a trans configuration. The structures are characterized by strong hydrogen bonding between the water molecules, as well as between the N-oxide groups and water molecules, giving rise to puckered layers composed of various combinations of edge-sharing four-membered, six-membered, ten-membered, and twelve-membered rings. The aryl rings, which protrude on both sides of each puckered layer, constitute hydrophobic regions separating the hydrophilic layers in the crystal packing.

scholarly journals Ethyl 3-[3-amino-4-methylamino-N-(pyridin-2-yl)benzamido]propanoate

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Gao-Ju Wen ◽  
Ming-Xin Wang ◽  
Lian-Shuai Gu
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Pyridine Ring ◽  
Π Interactions ◽  
Compound C

In the title compound, C18H22N4O3, the benzene ring is twisted by 63.29 (15)° with respect to the pyridine ring. In the crystal, molecules are linked by N—H...O hydrogen bonds and C—H...π interactions, forming slabs parallel to theacplane.

scholarly journals Crystal structures of 2-methylpyridinium hydrogen 2,3-bis(4-methylbenzoyloxy)succinate and bis-[4-methylpyridinium hydrogen 2,3-bis(4-methylbenzoyloxy)succinate] pentahydrate

2017 ◽  
Vol 73 (10) ◽  
pp. 1483-1487
Author(s):  
P. Sivakumar ◽  
S. Israel ◽  
G. Chakkaravarthi
Keyword(s):  
Hydrogen Bonds ◽  
Pyridine Ring ◽  
Crystal Packing ◽  
Water Molecules ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Π Interactions ◽  
Dimensional Network ◽  
Anions And Cations

The title salt (I), C6H8N+·C20H17O8−, comprises a 2-methylpyridinium cation and a 2,3-bis(4-methylbenzoyloxy)succinate mono-anion while the salt (II), 2C6H8N+·2C20H17O8−·5H2O, consists of a pair of 4-methylpyridinium cations and 2,3-bis(4-methylbenzoyloxy)succinate mono-anions and five water molecules of solvation in the asymmetric unit. In (I), the dihedral angle between the aromatic rings of the anion is 40.41 (15)°, comparing with 43.0 (3) and 85.7 (2)° in the conformationally dissimilar anion molecules in (II). The pyridine ring of the cation in (I) is inclined at 23.64 (16) and 42.69 (17)° to the two benzene moieties of the anion. In (II), these comparative values are 4.7 (3), 43.5 (3)° and 43.5 (3), 73.1 (3)° for the two associated cation and anion pairs. The crystal packing of (I) is stabilized by inter-ionic N—H...O, O—H...O and C—H...O hydrogen bonds as well as weak C—H...π interactions, linking the ions into infinite chains along [100]. In the crystal packing of (II), the anions and cations are also linked by N—H...O and O—H...O hydrogen bonds involving also the water molecules, giving a two-dimensional network across (001). The crystal structure is also stabilized by weak C—H...O and C—H...π interactions.

scholarly journals 4-[3,4-Dimethyl-1-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]-3,4-dimethyl-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-one

2012 ◽  
Vol 68 (4) ◽  
pp. o992-o993 ◽  
Author(s):  
Solange M. S. V. Wardell ◽  
Alan H. Howie ◽  
Edward R. T. Tiekink ◽  
James L. Wardell
Keyword(s):  
Benzene Ring ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Pyrazole Ring ◽  
Π Interactions ◽  
Compound C

In the title compound, C24H26N4O2, the complete molecule is generated by the application of twofold symmetry. The pyrazole ring is approximately planar [r.m.s. deviation = 0.026 Å] and the benzene ring is twisted out of this plane [dihedral angle = 21.94 (7)°]. A twist in the molecule about the central C—C bond [1.566 (3) Å] is also evident [C—C—C—C torsion angle = 44.30 (14)°]. Supramolecular layers in thebcplane are formed in the crystal packingviaC—H...O and C—H...π interactions.

scholarly journals Di-μ-iodido-bis(iodido{methyl 4-[(pyridin-2-ylmethylidene)amino]benzoate-κ2N,N′}cadmium)

2013 ◽  
Vol 69 (11) ◽  
pp. m623-m624 ◽  
Author(s):  
Tushar S. Basu Baul ◽  
Sajal Kundu ◽  
Seik Weng Ng ◽  
Edward R. T. Tiekink
Keyword(s):  
Coordination Sphere ◽  
Title Compound ◽  
Pyridine Ring ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Apical Position ◽  
Bond Lengths ◽  
Π Interactions ◽  
Binuclear Molecule ◽  
Dimensional Crystal

The complete binuclear molecule of the title compound, [Cd2I4(C14H12N2O2)2], is generated by the application of a centre of inversion. The Cd—I bond lengths of the central core are close and uniformly longer than the exocyclic Cd—I bond. The coordination sphere of the CdIIatom is completed by two N atoms of a chelating methyl 4-[(pyridin-2-ylmethylidene)amino]benzoate ligand, and is based on a square pyramid with the terminal I atom in the apical position. The three-dimensional crystal packing is stabilized by C—H...O and C—H...π interactions, each involving the pyridine ring.

scholarly journals 6-Nitro-1,3-benzothiazole-2(3H)-thione

2013 ◽  
Vol 69 (2) ◽  
pp. o171-o171
Author(s):  
Qi-Ming Qiu ◽  
Yang-Zhe Cui ◽  
Yin-Hua Zhao ◽  
Qiong-Hua Jin ◽  
Cun-Lin Zhang
Keyword(s):  
Hydrogen Bonds ◽  
Nitro Group ◽  
Benzene Ring ◽  
Crystal Packing ◽  
Π Interactions ◽  
Title Molecule

In the title molecule, C7H4N2O2S2, the nitro group is twisted by 5.5 (1)° from the plane of the attached benzene ring. In the crystal, N—H...S hydrogen bonds link pairs of molecules into inversion dimers, which are linked by weak C—H...O interactions into sheets parallel to (101). The crystal packing exhibits short intermolecular S...O contacts of 3.054 (4) Å and π–π interactions of 3.588 (5) Å between the centroids of the five- and six-membered rings of neighbouring molecules.

scholarly journals Di-μ-acetato-κ4O:O-bis({N′-[(E)-phenyl(pyridin-2-yl-κN)methylidene]benzohydrazidato-κ2N′,O}copper(II))

2012 ◽  
Vol 68 (8) ◽  
pp. m1086-m1087 ◽  
Author(s):  
M. C. Vineetha ◽  
M. Sithambaresan ◽  
Jinsa Mary Jacob ◽  
M. R. Prathapachandra Kurup
Keyword(s):  
Double Bond ◽  
Title Compound ◽  
Crystal Packing ◽  
Coordination Geometry ◽  
Π Interactions ◽  
Binuclear Molecule

The binuclear molecule of the title compound, [Cu2(C19H14N3O)2(CH3COO)2], resides on a crystallographic inversion centre. It has anEconformation with respect to the azomethine double bond and aZconformation about the amide C=N bond. The CuIIatom has a slightly distorted square-pyramidal coordination geometry. The crystal packing involves intermolecular C—H...O, C—H...N and C—H...π and two types of π–π interactions, with centroid–centroid distances of 3.9958 (10) and 3.7016 (13) Å.

scholarly journals Dimethyl and diethyl esters of 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylic acid: a comparison

2016 ◽  
Vol 72 (2) ◽  
pp. 233-237 ◽  
Author(s):  
Montserrat Alfonso ◽  
Helen Stoeckli-Evans
Keyword(s):  
Hydrogen Bonds ◽  
Dicarboxylic Acid ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Diethyl Ester ◽  
Rotation Symmetry ◽  
Pyrazine Ring ◽  
Π Interactions ◽  
Compound Ii

In dimethyl 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylate, C18H14N4O4, (I), and diethyl 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylate, C20H18N4O4, (II), the dimethyl and diethyl esters of 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylic acid, the orientation of the two pyridine rings differ. In (I), pyridine ringBis inclined to pyrazine ringAby 44.8 (2)° and the pyridine and pyrazine N atoms aretransto one another, while pyridine ringCis inclined to the pyrazine ring by 50.3 (2)°, with the pyridine and pyrazine N atomscisto one another. In compound (II), the diethyl ester, which possesses twofold rotation symmetry, the pyridine ring is inclined to the pyrazine ring by 40.7 (1)°, with the pyridine and pyrazine N atomstransto one another. In the crystal of (I), molecules are linked by C—H...N hydrogen bonds, forming chains along [001]. The chains are linked by C—H...π interactions, forming a three-dimensional structure. In the crystal of (II), molecules are linkedviaC—H...O hydrogen bonds, forming a three-dimensional framework. There are C—H...π interactions present within the framework.

scholarly journals Crystal structure of (E)-2-[(2-bromopyridin-3-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1(2H)-one and 3-[(E)-(6-methoxy-1-oxo-1,2,3,4-tetrahydronaphthalen-2-ylidene)methyl]pyridin-2(1H)-one

2016 ◽  
Vol 72 (7) ◽  
pp. 955-958 ◽  
Author(s):  
Sarah K. Zingales ◽  
Morgan E. Moore ◽  
Andrew D. Goetz ◽  
Clifford W. Padgett
Keyword(s):  
Crystal Structure ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound I ◽  
Air Exposure ◽  
Π Interactions ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Compound Ii ◽  
Short Contacts

The title compounds C17H14BrNO2, (I), and C17H15NO3, (II), were obtained from the reaction of 6-methoxy-3,4-dihydro-2H-naphthalen-1-one and 2-bromonicotinaldehyde in ethanol. Compound (I) was the expected product and compound (II) was the oxidation product from air exposure. In the crystal structure of compound (I), there are no short contacts or hydrogen bonds. The structure does display π–π interactions between adjacent benzene rings and adjacent pyridyl rings. Compound (II) contains two independent molecules,AandB, in the asymmetric unit; both are non-planar, the dihedral angles between the methoxybenzene and 1H-pyridin-2-one mean planes being 35.07 (9)° inAand 35.28 (9)°inB. In each molecule, the 1H-pyridin-2-one unit participates in intermolecular N—H...O hydrogen bonding to another molecule of the same type (AtoAorBtoB). The structure also displays π–π interactions between the pyridyl and the benzene rings of non-equivalent molecules (viz.,AtoBandBtoA).

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