scholarly journals Crystal structures ofN-(4-chlorophenyl)-2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetamide andN-(3-chlorophenyl)-2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetamide

2017 ◽  
Vol 73 (4) ◽  
pp. 467-471 ◽  
Author(s):  
S. Subasri ◽  
Timiri Ajay Kumar ◽  
Barij Nayan Sinha ◽  
Venkatesan Jayaprakash ◽  
Vijayan Viswanathan ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Independent Molecules ◽  
Compound Ii ◽  
Ring Motif

The title compounds, C12H12ClN5OS, (I), and C12H12ClN5OS, (II), are 2-[(diaminopyrimidin-2-yl)sulfanyl]acetamides. Compound (II), crystallizes with two independent molecules (AandB) in the asymmetric unit. In each of the molecules, in both (I) and (II), an intramolecular N—H...N hydrogen bond forms anS(7) ring motif. The pyrimidine ring is inclined to the benzene ring by 42.25 (14)° in (I), and by 59.70 (16) and 62.18 (15)° in moleculesAandB, respectively, of compound (II). In the crystal of (I), molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers with anR22(8) ring motif. The dimers are linkedviabifurcated N—H...O and C—H...O hydrogen bonds, forming corrugated layers parallel to theacplane. In the crystal of (II), theAmolecules are linked through N—H...O and N—H...Cl hydrogen bonds, forming layers parallel to (100). TheBmolecules are also linked by N—H...O and N—H...Cl hydrogen bonds, also forming layers parallel to (100). The parallel layers ofAandBmolecules are linkedviaN—H...N hydrogen bonds, forming a three-dimensional structure.

scholarly journals The crystal structures of 6′-(4-chlorophenyl)- and 6′-(4-methoxyphenyl)-6a′-nitro-6a′,6b′,7′,9′,10′,12a′-hexahydro-2H,6′H,8′H-spiro[acenaphthylene-1,12′-chromeno[3,4-a]indolizin]-2-one

2019 ◽  
Vol 75 (2) ◽  
pp. 218-222 ◽  
Author(s):  
S. Syed Abuthahir ◽  
M. NizamMohideen ◽  
V. Viswanathan ◽  
D. Velmurugan ◽  
J. Nagasivarao
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Supramolecular Structure ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Independent Molecules ◽  
Intramolecular Hydrogen ◽  
Compound Ii ◽  
Ring Motif

In the title compounds, C32H25ClN2O4 (I) and C33H28N2O5 (II), the six-membered pyran and piperidine rings adopt envelope and chair conformations, respectively. The five-membered pyrrolidine rings adopt twist conformations. Compound (II) crystallizes with two independent molecules (A and B) in the asymmetric unit. In all three molecules there is a C—H...O intramolecular hydrogen bond present enclosing an S(7) ring motif. In (I), both oxygen atoms of the nitro group are disordered, while in (II) the methoxybenzene group is disordered in molecule B. The geometries were regularized by soft restraints. In the crystal of (I), molecules are linked by C—H...O hydrogen bonds, forming chains along [010]. The chains are linked by C—H...Cl hydrogen bonds, forming layers parallel to (10\overline{1}). Within the layer there are C—H...π interactions present. In the crystal of (II), the A and B molecules are linked via C—H...O hydrogen bonds, forming a square four-membered A–B–A–B unit. These units are linked by a number of C—H...π interactions, forming a three-dimensional supramolecular structure.

scholarly journals (E)-4-Hydroxy-6-methyl-3-[1-(2-phenylhydrazinylidene)ethyl]-2H-pyran-2-one

IUCrData ◽  
2016 ◽  
Vol 1 (5) ◽  
Author(s):  
Samra Rahmouni ◽  
Amel Djedouani ◽  
Rachid Touzani ◽  
Solenne Fleutot ◽  
Abderrahmen Bendaas
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Pyran Ring ◽  
Compound C ◽  
Independent Molecules ◽  
Ring Motif

The title compound, C14H14N2O3, crystallized with three crystallographically independent molecules (A,BandC) in the asymmetric unit. The three molecules each have anEconformation about the C=N bond but differ in the orientation of the phenyl and pyran rings. The dihedral angles between the phenyl and pyran ring planes are 14.30 (1), 28.38 (1) and 25.58 (1)° in moleculesA,BandC, respectively. There is an intramolecular O—H...N hydrogen bond in each molecule with anS(6) ring motif. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds, forming layers parallel to (001), enclosingR22(8) andR33(21) ring motifs. The layers are linkedviaC—H...π interactions, forming bilayers, which are joined by a further C—H...π interaction, forming a three-dimensional structure.

scholarly journals 3-Methyl-5,6-diphenyl-1H-pyrazolo[1,2-a]cinnolin-1-one

IUCrData ◽  
2017 ◽  
Vol 2 (4) ◽  
Author(s):  
Sivakalai Mayakrishnan ◽  
Y. Arun ◽  
Narayanan Uma Maheswari
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Bond Forming ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C24H18N2O, comprises two crystallographically independent molecules (AandB), with slightly different conformations. In each molecule, there is an intramolecular C—H...O hydrogen bond forming anS(6) ring motif. The pyridazine rings of the pyrazolo[1,2-a]cinnoline units have screw-boat conformations. Their mean planes are inclined to the phenyl rings by 83.81 (8) and 74.19 (8)° in moleculeA, and 89.72 (8) and 71.07 (8)° in moleculeB. In the crystal, theAandBmolecules are linked by a pair of C—H...O hydrogen bonds, forming an A–B dimer with anR22(14) ring motif. These dimers are linked by further C—H...O hydrogen bonds, forming ribbons propagating along theb-axis direction. The ribbons are linked by a number of C—H...π interactions, forming a three-dimensional structure.

scholarly journals 1-(2-Bromophenyl)-3-(4-chlorobutanoyl)thiourea

2012 ◽  
Vol 68 (4) ◽  
pp. o1267-o1267 ◽  
Author(s):  
Mohd Sukeri Mohd Yusof ◽  
Nur Farhana Embong ◽  
Suhana Arshad ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C11H12BrClN2OS, consists of two crystallographically independent molecules. In each molecule, the butanoylthiourea unit is nearly planar, with maximum deviations of 0.1292 (19) and 0.3352 (18) Å from the mean plane defined by nine non-H atoms, and is twisted relative to the terminal benzene ring with dihedral angles of 69.26 (7) and 82.41 (7)°. An intramolecular N—H...O hydrogen bond generates anS(6) ring motif in each butanoylthiourea unit. In the crystal, N—H...O hydrogen bonds link the two independent molecules together, forming anR22(12) ring motif. The molecules are further connected into a tape along thecaxisviaN—H...S and C—H...S hydrogen bonds.

scholarly journals Crystal structures of three 6-aryl-2-(4-chlorobenzyl)-5-[(1H-indol-3-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazoles

2020 ◽  
Vol 76 (1) ◽  
pp. 18-24
Author(s):  
Sadashivamurthy Shamanth ◽  
Kempegowda Mantelingu ◽  
Haruvegowda Kiran Kumar ◽  
Hemmige S. Yathirajan ◽  
Sabine Foro ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Compound I ◽  
Π Interactions ◽  
Reductive Condensation ◽  
Independent Molecules ◽  
Compound Ii

Three title compounds, namely, 2-(4-chlorobenzyl)-5-[(1H-indol-3-yl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole, C26H19ClN4S, (I), 2-(4-chlorobenzyl)-6-(4-fluorophenyl)-5-[(1H-indol-3-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole, C26H18ClFN4S, (II), and 6-(4-bromophenyl)-2-(4-chlorobenzyl)-5-[(1H-indol-3-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole, C26H18BrClN4S, (III), have been prepared using a reductive condensation of indole with the corresponding 6-aryl-2-(4-chlorobenzyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehydes (aryl = phenyl, 4-fluorophenyl or 4-bromophenyl), and their crystal structures have been determined. The asymmetric unit of compound (I) consists of two independent molecules and one of the molecules exhibits disorder of the 4-chlorobenzyl substituent with occupancies 0.6289 (17) and 0.3711 (17). Each type of molecule forms a C(8) chain motif built from N—H...N hydrogen bonds, which for the fully ordered molecule is reinforced by C—H...π interactions. In compound (II), the chlorobenzyl unit is again disordered, with occupancies 0.822 (6) and 0.178 (6), and the molecules form C(8) chains similar to those in (I), reinforced by C—H...π interactions involving only the major disorder component. The chlorobenzyl unit in compound (III) is also disordered with occupancies of 0.839 (5) and 0.161 (5). The molecules are linked by a combination of one N—H...N hydrogen bond and four C—H...π interactions, forming a three-dimensional framework.

scholarly journals Crystal structure of benzimidazolium salicylate

2015 ◽  
Vol 71 (10) ◽  
pp. o794-o795 ◽  
Author(s):  
M. Amudha ◽  
P. Praveen Kumar ◽  
G. Chakkaravarthi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Π Interactions ◽  
Molecular Salt ◽  
Ring Motif

In the anion of the title molecular salt, C7H7N2+·C7H5O3−(systematic name: 1H-benzimidazol-3-ium 2-hydroxybenzoate), there is an intramolecular O—H...O hydrogen bond that generates anS(6) ring motif. The CO2group makes a dihedral angle of 5.33 (15)° with its attached ring. In the crystal, the dihedral angle between the benzimidazolium ring and the anion benzene ring is 75.88 (5)°. Two cations bridge two anionsviatwo pairs of N—H...O hydrogen bonds, enclosing anR44(16) ring motif, forming a four-membered centrosymmetric arrangement. These units are linkedviaC—H...O hydrogen bonds, forming chains propagating along theb-axis direction. The chains are linked by C—H...π and π–π interactions [inter-centroid distances = 3.4156 (7) and 3.8196 (8) Å], forming a three-dimensional structure.

scholarly journals 3-Hexyl-5,5-diphenylimidazolidine-2,4-dione

IUCrData ◽  
2018 ◽  
Vol 3 (1) ◽  
Author(s):  
Walid Guerrab ◽  
Joel T Mague ◽  
Jamal Taoufik ◽  
Youssef Ramli
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Independent Molecules ◽  
A Chain

The asymmetric unit of the title compound, C21H24N2O2, consists of two independent molecules differing primarily in the orientation of the ends of the hexyl substituent, the C—C—C—C torsion angles being 71.7 (3) and170.5 (2)°. In the crystal, each independent molecule forms a chain along the a-axis direction through a C—H...O hydrogen bond with one chain also including a C—H...π interaction. Paired N—H...O hydrogen bonds between independent molecules form ribbons with additional C—H...O hydrogen bonds and C—H...π(ring) interactions tying them into a three-dimensional structure.

scholarly journals The crystal structure of a new ferrocenyl P,N ligand: 1-[(2,2-dimethylhydrazin-1-ylidene)methyl]-1′-(diphenylphosphorothioyl)ferrocene

2018 ◽  
Vol 74 (2) ◽  
pp. 133-136
Author(s):  
Toma Nardjes Mouas ◽  
Jean-Claude Daran ◽  
Hocine Merazig ◽  
Eric Manoury
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Independent Molecules

The asymmetric unit of the title compound, [Fe(C8H11N2)(C17H14PS)], contains two independent molecules (A and B) with very similar conformations. Each molecule is built up from a ferrocene unit substituted in the 1 and 1′ positions by a protected sulfur diphenylphosphine and by a dimethylhydrazine, –C(H)=N—N(CH3)2, fragment. The two independent molecules are linked by a C—H...N hydrogen bond. In the crystal, the A–B dimer is linked by a pair of C—H...S hydrogen bonds, forming a centrosymmetric four-molecule arrangement. These units are linked by C—H...π interactions, forming a supramolecular three-dimensional structure.

scholarly journals 2,3-Dihydrobenz[4,5]imidazo[2,1-b]thiazole

IUCrData ◽  
2016 ◽  
Vol 1 (12) ◽  
Author(s):  
Ahmed Moussaif ◽  
Youssef Ramli ◽  
Nada Kheira Sebbar ◽  
El Mokhtar Essassi ◽  
Joel T. Mague
Keyword(s):  
Hydrogen Bond ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Thiazole Ring ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules ◽  
And Inversion

The asymmetric unit of the title compound, C9H8N2S, consists of two independent molecules (AandB) differing in the conformation of the thiazole ring: twisted for moleculeAand planar for moleculeB. In the crystal, molecules stack along thecaxis in alternatingAandBlayers. Within the layers, molecules are linked by C—H...π interactions, and inversion-relatedBmolecules are linked by offset π–π interactions [inter-centroid distance = 3.716 (1) Å]. The two molecules are also linked by a C—H...N hydrogen bond, which results finally in the formation of a three-dimensional structure.

scholarly journals Crystal structure of 4-bromo-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenol

2015 ◽  
Vol 71 (12) ◽  
pp. o991-o992
Author(s):  
Kamel Ouari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Bond Forming ◽  
Pyridine Moiety ◽  
Compound C ◽  
Centroid Distance ◽  
Ring Motif

In the title compound, C12H8BrN3O, the 4-bromophenol ring is coplanar with the planar imidazo[4,5-b]pyridine moiety (r.m.s deviation = 0.015 Å), making a dihedral angle of 1.8 (2)°. There is an intramolecular O—H...N hydrogen bond forming anS(6) ring motif. In the crystal, molecules are linkedviaN—H...N and O—H...Br hydrogen bonds, forming undulating sheets parallel to (10-2). The sheets are linked by π–π interactions [inter-centroid distance = 3.7680 (17) Å], involving inversion-related molecules, forming a three-dimensional structure.

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