scholarly journals 5-Acetyl-4-(3-hydroxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidin-2-one–tris(hydroxymethyl)ammonium chloride (2/1)

2013 ◽  
Vol 69 (12) ◽  
pp. o1766-o1767 ◽  
Author(s):  
C. A. M. A. Huq ◽  
S. Fouzia ◽  
M. NizamMohideen
Keyword(s):  
Hydrogen Bonds ◽  
Ammonium Chloride ◽  
Three Dimensional ◽  
Chloride Ion ◽  
Chair Conformation ◽  
Pyrimidine Ring ◽  
Pyrimidine Derivative ◽  
Ion Pair ◽  
Framework Structure ◽  
Pyrimidine Derivatives

The asymmetric unit of the title compound, 2C13H14N2O3·C3H10NO3+·Cl−, contains two independent molecules (AandB) of the title pyrimidine derivative and one ion-pair of tris(hydroxymethyl)ammonium chloride. The pyrimidine ring in each pyrimidine derivative has a half-chair conformation. Its mean plane is inclined to the benzene ring by 87.2 (3)° in moleculeAand 85.7 (2)° in moleculeB. In the crystal, the pyrimidine derivatives are connected to each other by N—H...O hydrogen bonds, forming chains propagating along theb-axis direction. The chains are linkedviaO—H—Cl hydrogen bonds, forming corrugated sheets lying parallel to thebcplane. The sheets are linkedviaC—H...O hydrogen bonds, forming a three-dimensional framework. The tris(hydroxymethyl)ammonium chloride molecules are located in the cages of the framework. There are also further C—H...O hydrogen bonds and C—H...π interactions present in the three-dimensional framework structure. Both the cation and chloride anion of the tris(hydroxymethyl)ammonium chloride ion pair are disordered over two positions, with a refined occupancy ratio of 0.418 (8):0.582 (8) for the cation and 0.71 (4):0.29 (4) for the anion.

scholarly journals Crystal structure of ethyl 2-phenyl-4-(prop-2-yn-1-yloxy)-5,6,7,8-tetrahydropyrido[4′,3′:4,5]thieno[2,3-d]pyrimidine-7-carboxylate

2015 ◽  
Vol 71 (11) ◽  
pp. o836-o837
Author(s):  
Mehmet Akkurt ◽  
Victoria A. Smolenski ◽  
Shaaban K. Mohamed ◽  
Jerry P. Jasinski ◽  
Essam K Ahmed ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Pyrimidine Ring ◽  
Ring System ◽  
Compound C ◽  
Dimensional Crystal

In the title compound, C21H19N3O3S, the 5,6,7,8-tetrahydropyridine ring adopts a half-chair conformation. The fused-thieno[2,3-d]pyrimidine ring system is essentially planar (r.m.s. deviation = 0.001 Å) and forms a dihedral angle of 2.66 (6)° with the attached phenyl ring. The three-dimensional crystal packing is stabilized by C—H...O and C—H...N hydrogen bonds and C—H...π interactions.

scholarly journals Three closely related 1-[(1,3-benzodioxol-5-yl)methyl]-4-(halobenzoyl)piperazines: similar molecular structures but different intermolecular interactions

2019 ◽  
Vol 75 (2) ◽  
pp. 202-207 ◽  
Author(s):  
Ninganayaka Mahesha ◽  
Belakavadi K. Sagar ◽  
Hemmige S. Yathirajan ◽  
Tetsundo Furuya ◽  
Tomoyuki Haraguchi ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Molecular Structures ◽  
Supramolecular Interactions ◽  
Framework Structure ◽  
Methyl Substituent

In each of the compounds 1-[(1,3-benzodioxol-5-yl)methyl]-4-(3-fluorobenzoyl)piperazine, C19H19FN2O3 (I), 1-[(1,3-benzodioxol-5-yl)methyl]-4-(2,6-difluorobenzoyl)piperazine, C19H18F2N2O3 (II), and 1-[(1,3-benzodioxol-5-yl)methyl]-4-(2,4-dichlorobenzoyl)piperazine, C19H19Cl2N2O3 (III), the piperazine rings adopt a chair conformation with the (1,3-benzodioxol-5-yl)methyl substituent occupying an equatorial site: the five-membered rings are all slightly folded across the O...O line leading to envelope conformations. The dihedral angle between the planar amidic fragment and the haloaryl ring is 62.97 (5)° in (I) but 77.72 (12)° and 75.50 (5)° in (II) and (III), respectively. Despite their similarity in constitution and conformation, the supramolecular interactions in (I)–(III) differ: in (I), a combination of C—H...O and C—H...π(arene) hydrogen bonds links the molecules into a three-dimensional framework structure, but there are no hydrogen bonds of any sort in either (II) or (III), although the structure of (III) contains a short Cl...Cl contact between inversion-related pairs of molecules.

scholarly journals 7′-Amino-1′H-spiro[cycloheptane-1,2′-pyrimido[4,5-d]pyrimidin]-4′(3′H)-one

2012 ◽  
Vol 68 (8) ◽  
pp. o2546-o2546
Author(s):  
Shu Chen ◽  
Daxin Shi ◽  
Mingxing Liu ◽  
Jiarong Li
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Boat Conformation ◽  
Compound C ◽  
Dimensional Network

The title compound, C12H17N5O, was obtained by cyclocondensation of 2,4-diaminopyrimidine-5-carbonitrile with cycloheptanone. The tetrahydropyrimidine ring has a distorted boat conformation and the cycloheptane ring adopts a chair conformation. In the crystal, molecules are linkedviaN—H...O and N—H...N hydrogen bonds generating a three-dimensional network.

scholarly journals Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent

2016 ◽  
Vol 72 (5) ◽  
pp. 620-623
Author(s):  
Ponnusamy Poornima Devi ◽  
Doraisamyraja Kalaivani
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Membered Ring ◽  
Anticonvulsant Agent ◽  
The Mean ◽  
Anions And Cations ◽  
Molecular Salt

In the anion of the title hydrated molecular salt, C4H8N3O+·C12H9N4O7−·H2O [systematic name: 2-amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate monohydrate], the 2,4-dinitrophenyl ring is inclined to the mean plane of the pyrimidine ring [r.m.s. deviation = 0.37 Å] by 43.24 (8)°. The five-membered ring of the creatininium cation (2-amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium) is essentially planar with an r.m.s. deviation of 0.015 Å. In the crystal, the anions and cations are linkedviaN—H...O hydrogen bonds, forming sheets parallel to theabplane. The sheets are linkedviaO—H...O hydrogen bonds involving the water molecule, forming a three-dimensional framework. Within the framework, there are C—H...O hydrogen bonds present. The title molecular salt displays anticonvulsant and hypnotic activities.

A concise and efficient concurrent synthesis of 6,11-dihydrodibenzo[b,e]azepines and 5,6,11,12-tetrahydrodibenzo[b,f]azocines and their conversion to 4-oxo-8,13-dihydro-4H-benzo[5,6]azepino[3,2,1-ij]quinoline-5-carboxylates and N-acetyl-5,6,11,12-tetrahydrodibenzo[b,f]azocines: synthetic sequence, spectroscopic characterization and the structures of two products

2019 ◽  
Vol 75 (6) ◽  
pp. 650-656
Author(s):  
Lina M. Acosta Quintero ◽  
Alirio Palma ◽  
Justo Cobo ◽  
Christopher Glidewell
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Spectroscopic Characterization ◽  
Boat Conformation ◽  
Framework Structure ◽  
Molar Ratios ◽  
Boat Form ◽  
Synthetic Sequence ◽  
Time Form ◽  
Twist Boat

Reaction of 2-allyl-N-benzyl-4-fluoroaniline or 2-allyl-N-benzyl-4-chloroaniline with 98% sulfuric acid leads to the concurrent formation of halogeno-substituted 11-ethyl-6,11-dihydrodibenzo[b,e]azepines, (II), and halogeno-substituted 11-methyl-5,6,11,12-tetrahydrodibenzo[b,f]azocines, (III), in each case in (II):(III) molar ratios of ca 2:1. Further reaction of (II) leads to ethyl 13-ethyl-2-halogeno-4-oxo-8,13-dihydro-4H-benzo[5,6]azepino[3,2,1-ij]quinoline-5-carboxylate, while acetylation of (III) gives the corresponding N-acetyl derivatives. The dibenzo[b,e]azepine and dibenzo[b,f]azocine ring systems are of importance in forming the core of a variety of bioactive compounds. In ethyl 13-ethyl-2-fluoro-4-oxo-8,13-dihydro-4H-benzo[5,6]azepino[3,2,1-ij]quinoline-5-carboxylate, C22H20FNO3, (IVa), the azepine ring adopts a conformation close to the twist-boat form, and the molecules are linked into a three-dimensional framework structure by a combination of C—H...O and C—H...π(arene) hydrogen bonds. The azocine ring in 5-acetyl-2-chloro-11-methyl-5,6,11,12-tetrahydrobenzo[b,f]azocine, C18H18ClNO, (Vb), adopts the boat–boat conformation and the molecules are again linked by C—H...O and C—H...π(arene) hydrogen bonds, but this time form a sheet structure.

scholarly journals Crystal structure of 1-methoxy-2,2,2-tris(pyrazol-1-yl)ethane

2014 ◽  
Vol 70 (9) ◽  
pp. o1047-o1048 ◽  
Author(s):  
Ganna Lyubartseva ◽  
Sean Parkin ◽  
Morgan D. Coleman ◽  
Uma Prasad Mallik
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Framework Structure ◽  
Compound C

The title compound, C12H14N6O, consists of three pyrazole rings boundvianitrogen to the distal ethane carbon of methoxy ethane. The dihedral angles between the three pyrazole rings are 67.62 (14), 73.74 (14), and 78.92 (12)°. In the crystal, molecules are linked by bifurcated C—H,H...N hydrogen bonds, forming double-stranded chains along [001]. The chains are linkedviaC—H...O hydrogen bonds, forming a three-dimensional framework structure. The crystal was refined as a perfect (0.5:0.5) inversion twin.

scholarly journals Dilithium disodium nickel(II) cyclohexaphosphate dodecahydrate, Li2Na2NiP6O18·12H2O

2012 ◽  
Vol 68 (8) ◽  
pp. i62-i63 ◽  
Author(s):  
Sonia Abid ◽  
Salem S. Al-Deyab ◽  
Mohamed Rzaigui
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Internal Symmetry ◽  
Site Symmetry ◽  
Special Position ◽  
Tetrahedral Environment ◽  
Anionic Charge

The crystal structure of Li2Na2NiP6O18·12H2O is characterized by the presence of six-membered P6O186−phosphate ring anions (internal symmetry -1) having a chair conformation and three different cations,viz.Li+, Na+and Ni2+, to counterbalance the anionic charge. All atoms are in general positions except for nickel, which lies on a special position with site symmetry 2. Lithium has a tetrahedral environment (LiO4), and sodium and nickel have octahedral environments [NaO6and Ni(H2O)6, respectively]. The P6O18rings are linkedviacorner sharing by NaO6octahedra and LiO4tetrahedra to form a three-dimensional framework presenting tunnels running along [010] in which the six-coordinated Ni2+cations are located. The structure is stabilized by a network of O—H...O hydrogen bonds.

scholarly journals Monoclinic and orthorhombic forms of (RS)-(E)-4-[2-(4-chlorobenzylidene)hydrazinyl]-6,11-dimethyl-6,11-dihydro-5H-benzo[b]pyrimido[5,4-f]azepine: synthesis, concomitant polymorphism and supramolecular assembly mediated by C—H...N, C—H...π(arene) and C—Cl...π(arene) interactions

2019 ◽  
Vol 75 (6) ◽  
pp. 686-693
Author(s):  
Lina M. Acosta Quintero ◽  
Alirio Palma ◽  
Duane Choquesillo-Lazarte ◽  
Justo Cobo ◽  
Christopher Glidewell
Keyword(s):  
Hydrogen Bonds ◽  
High Resolution Mass Spectrometry ◽  
Three Dimensional ◽  
Supramolecular Assembly ◽  
Framework Structure ◽  
Molecular Conformations ◽  
Space Group ◽  
Compound C ◽  
Resolution Mass ◽  
C Nmr

The title compound, C21H20ClN5, has been synthesized in two steps from (RS)-4-chloro-6,11-dimethyl-6,11-dihydro-5H-benzo[b]pyrimido[5,4-f]azepine and characterized by 1H and 13C NMR spectroscopy and by high-resolution mass spectrometry. Crystallization from hexane–ethyl acetate yields approximately equal quantities of a monoclinic polymorph in the space group Cc, (I), and an orthorhombic polymorph in the space group Pna21, (II). The molecules in polymorphs (I) and (II) show small differences in their molecular conformations, particularly in the shape of the azepine ring and the orientation of the chlorophenyl substituent. The molecules in polymorph (I) are linked by C—H...N and C—H...π(arene) hydrogen bonds to form sheets, which are linked into a three-dimensional framework structure by C—Cl...π(arene) interactions. There are no C—Cl...π(arene) interactions between the molecules in polymorph (II) and the supramolecular assembly takes the form of sheets built from C—H...N and C—H...π(arene) hydrogen bonds. Comparisons are made with some related structures.

rac-4-Methoxy-6-phenyl-5,6-dihydro-2-pyrone

2007 ◽  
Vol 63 (3) ◽  
pp. o1274-o1275
Author(s):  
C. A. De Simone ◽  
L. C. de Souza ◽  
D. de O. Imbroisi ◽  
J. F. T. Oliveira ◽  
M. A. Pereira
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Heterocyclic Ring ◽  
Compound C ◽  
Dimensional Network

In the title compound, C12H12O3, the heterocyclic ring adopts a half-chair conformation. C–H...O hydrogen bonds form a three-dimensional network.

scholarly journals Three isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions

2007 ◽  
Vol 63 (1) ◽  
pp. 101-110 ◽  
Author(s):  
Solange M. S. V. Wardell ◽  
Marcus V. N. de Souza ◽  
James L. Wardell ◽  
John N. Low ◽  
Christopher Glidewell
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Three Dimensions ◽  
Framework Structure ◽  
Stacking Interaction ◽  
Space Groups ◽  
Isomeric Compound ◽  
Π Stacking ◽  
Π Stacking Interaction ◽  
Polymorphic Forms

1-(2-Chloronicotinoyl)-2-(2-nitrophenyl)hydrazine, C12H9ClN4O3, crystallizes in three polymorphic forms, two monoclinic forms in space groups Cc (Ia) and P21 (Ib), and an orthorhombic form in space group Pbcn (Ic). In the Cc polymorph (Ia) the molecules are linked into sheets by combinations of one N—H...O and two C—H...O hydrogen bonds, while in the P21 polymorph (Ib) the molecules are linked into sheets by combinations of three hydrogen bonds, one each of N—H...O, C—H...N and C—H...O types. In the orthorhombic polymorph (Ic) the molecules are linked into a complex three-dimensional framework structure by a combination of one N—H...O, one N—H...N and three C—H...O hydrogen bonds, and an aromatic π...π stacking interaction. In the isomeric compound 1-(2-chloronicotinoyl)-2-(3-nitrophenyl)hydrazine (II) the molecules are again linked into a three-dimensional framework, this time by a combination of three hydrogen bonds, one each of N—H...O, N—H...N and C—H...O types, weakly augmented by a π...π stacking interaction. The molecules of 1-(2-chloronicotinoyl)-2-(4-nitrophenyl)hydrazine (III) are linked into sheets by a combination of three hydrogen bonds, one each of N—H...O, N—H...N and C—H...O types.

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