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

2016 ◽  
Vol 72 (8) ◽  
pp. 1171-1175 ◽  
Author(s):  
S. Subasri ◽  
Ajay Kumar Timiri ◽  
Nayan Sinha Barji ◽  
Venkatesan Jayaprakash ◽  
Viswanathan Vijayan ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Benzene Ring ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Compound I ◽  
Short Contact ◽  
Bond Forming ◽  
Dimensional Network

The title compounds, C12H12N6O3S·H2O, (I), and C12H12ClN5OS, (II), are 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetamides. Compound (I) crystallized as a monohydrate. In both compounds, the molecules have a folded conformation, with the pyrimidine ring being inclined to the benzene ring by 56.18 (6)° in (I) and by 67.84 (6)° in (II). In both molecules, there is an intramolecular N—H...N hydrogen bond stabilizing the folded conformation. In (I), there is also a C—H...O intramolecular short contact, and in (II) an intramolecular N—H...Cl hydrogen bond is present. In the crystal of (I), molecules are linked by a series of N—H...O, O—H...O and O—H...N hydrogen bonds, forming undulating sheets parallel to the (100). The sheets are linkedviaan N—H...Owaterhydrogen bond, forming a three-dimensional network. In the crystal of (II), molecules are linked by a series of N—H...O, N—H...N and C—H...O hydrogen bonds, forming slabs parallel to (001).

scholarly journals Crystal structures of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(naphthalen-1-yl)acetamide and 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

2017 ◽  
Vol 73 (2) ◽  
pp. 306-309 ◽  
Author(s):  
S. Subasri ◽  
Timiri Ajay Kumar ◽  
Barij Nayan Sinha ◽  
Venkatesan Jayaprakash ◽  
Vijayan Viswanathan ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Benzene Ring ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Ring System ◽  
Naphthalene Ring

The title compounds, C16H15N5OS, (I), and C12H12FN5OS, (II), are [(diaminopyrimidine)sulfanyl]acetamide derivatives. In (I), the pyrimidine ring is inclined to the naphthalene ring system by 55.5 (1)°, while in (II), the pyrimidine ring is inclined to the benzene ring by 58.93 (8)°. In (II), there is an intramolecular N—H...N hydrogen bond and a short C—H...O contact. In the crystals of (I) and (II), molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers withR22(8) ring motifs. In the crystal of (I), the dimers are linked by bifurcated N—H...(O,O) and C—H...O hydrogen bonds, forming layers parallel to (100). In the crystal of (II), the dimers are linked by N—H...O hydrogen bonds, also forming layers parallel to (100). The layers are linked by C—H...F hydrogen bonds, forming a three-dimensional architecture.

scholarly journals Crystal structures of two hydrazide derivatives of mefenamic acid, 3-(2,3-dimethylanilino)-N′-[(E)-(furan-2-yl)methylidene]benzohydrazide and N′-[(E)-benzylidene]-2-(2,3-dimethylanilino)benzohydrazide

2021 ◽  
Vol 77 (3) ◽  
pp. 242-246
Author(s):  
Shaaban K. Mohamed ◽  
Joel T. Mague ◽  
Mehmet Akkurt ◽  
Mustafa R. Albayati ◽  
Sahar M. I. Elgarhy ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Benzene Ring ◽  
Network Structure ◽  
Mefenamic Acid ◽  
Three Dimensional ◽  
Dimensional Network ◽  
Molecular And Crystal Structures ◽  
Derivatives Of

The conformation about the central benzene ring in the molecule of (I), C20H19N3O2, is partially determined by an intramolecular N—H...O hydrogen bond. In the crystal, chains parallel to the c axis are generated by intermolecular N—H...O hydrogen bonds with the chains assembled into a three-dimensional network structure by intermolecular C—H...O hydrogen bonds and C—H...π(ring) interactions. The molecule of (II), C22H21N3O, differs from (I) only in the substituent at the hydrazide N atom where a phenylmethylene moiety for (II) is present instead of a furanmethylene moiety for (I). Hence, molecules of (I) and (II) show similarities in their molecular and crystal structures. The conformation of the central portion of the molecule of (II) is also therefore partially determined by an intramolecular N—H...O hydrogen bond and intermolecular N—H...O hydrogen bonds form chains parallel to the c axis. Likewise, the chains are connected into a three-dimensional network by C—H...O hydrogen bonds and C—H...π(ring) interactions.

scholarly journals Crystal structure of 4-{[(1H-1,2,4-triazol-1-yl)methyl]sulfanyl}phenol

2014 ◽  
Vol 70 (10) ◽  
pp. o1106-o1106
Author(s):  
Yong-Le Zhang ◽  
Chuang Zhang ◽  
Wei Guo ◽  
Jing Wang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Dimensional Network

In the title compound, C9H9N3OS, the plane of the benzene ring forms a dihedral angle of 33.40 (5)° with that of the triazole group. In the crystal, molecules are linked by O—H...N hydrogen bonds involving the phenol –OH group and one of the unsubstituted N atoms of the triazole ring, resulting in chains along [010]. These chains are further extended into a layer parallel to (001) by weak C—H...N hydrogen-bond interactions. Aromatic π–π stacking [centroid–centroid separation = 3.556 (1) Å] between the triazole rings links the layers into a three-dimensional network.

scholarly journals Crystal structures ofN2,N3,N5,N6-tetrakis(pyridin-2-ylmethyl)pyrazine-2,3,5,6-tetracarboxamide andN2,N3,N5,N6-tetrakis(pyridin-4-ylmethyl)pyrazine-2,3,5,6-tetracarboxamide

2017 ◽  
Vol 73 (2) ◽  
pp. 300-305
Author(s):  
Dilovan S. Cati ◽  
Helen Stoeckli-Evans
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Monoclinic Space Group ◽  
Compound I ◽  
Acta Cryst ◽  
Pyrazine Ring ◽  
Bond Forming ◽  
Compound Ii

The title compounds, C32H28N10O4· unknown solvent, (I), and C32H28N10O4, (II), are pyrazine-2,3,5,6-tetracarboxamide derivatives. In (I), the substituents are (pyridin-2-ylmethyl)carboxamide, while in (II), the substituents are (pyridin-4-ylmethyl)carboxamide. Both compounds crystallize in the monoclinic space groupP21/n, withZ′ = 1 for (I), andZ′ = 0.5 for (II). The whole molecule of (II) is generated by inversion symmetry, the pyrazine ring being situated about a center of inversion. In (I), the four pyridine rings are inclined to the pyrazine ring by 83.9 (2), 82.16 (18), 82.73 (19) and 17.65 (19)°. This last dihedral angle involves a pyridine ring that is linked to the adjacent carboxamide O atom by an intramolecular C—H...O hydrogen bond. In compound (II), the unique pyridine rings are inclined to the pyrazine ring by 33.3 (3) and 81.71 (10)°. There are two symmetrical intramolecular C—H...O hydrogen bonds present in (II). In the crystal of (I), molecules are linked by N—H...O and N—H...N hydrogen bonds, forming layers parallel to (10-1). The layers are linked by C—H...O and C—H...N hydrogen bonds, forming a three-dimensional framework. In the crystal of (II), molecules are linked by N—H...N hydrogen bonds, forming chains propagating along the [010] direction. The chains are linked by a weaker N—H...N hydrogen bond, forming layers parallel to the (101) plane, which are in turn linked by C—H...O hydrogen bonds, forming a three-dimensional structure. In the crystal of compound (I), a region of disordered electron density was treated with the SQUEEZE routine inPLATON[Spek (2015).Acta Cryst. C71, 9–18]. Their contribution was not taken into account during refinement. In compound (II), one of the pyridine rings is positionally disordered, and the refined occupancy ratio for the disordered Car—Car—Npyatoms is 0.58 (3):0.42 (3).

scholarly journals Crystal structure of 4,4′-dinitro-[1,1′-biphenyl]-2-amine

2017 ◽  
Vol 73 (4) ◽  
pp. 550-552
Author(s):  
Md. Serajul Haque Faizi ◽  
Ashanul Haque ◽  
Necmi Dege ◽  
Syed Imran Hasan ◽  
Mustafa Dege ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Nitro Group ◽  
Benzene Ring ◽  
Three Dimensional ◽  
Bond Forming ◽  
Biphenyl Derivative ◽  
Benzene Rings ◽  
Ring Motif

In the title biphenyl derivative, C12H9N3O4, the dihedral angle between the benzene rings is 52.84 (10)°. The nitro group attached to the benzene ring is inclined to the ring by 4.03 (2)°, while the nitro group attached to the amino-substituted benzene ring is inclined to the ring by 8.84 (2)°. In the crystal, molecules are linked by two pairs of N—H...O hydrogen bonds, forming chains propagating along [101]. Within the chains, these N—H...O hydrogen bonds result in the formation ofR22(20) andR22(14) ring motifs. The latter ring motif is reinforced by a pair of C—H...O hydrogen bonds, enclosingR21(6) ring motifs. The chains are linked by a second C—H...O hydrogen bond, forming a three-dimensional supramolecular structure.

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 6-chloro-5-isopropylpyrimidine-2,4(1H,3H)-dione

2014 ◽  
Vol 70 (11) ◽  
pp. o1144-o1145
Author(s):  
Nadia G. Haress ◽  
Hazem A. Ghabbour ◽  
Ali A. El-Emam ◽  
C. S. Chidan Kumar ◽  
Hoong-Kun Fun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Isopropyl Group ◽  
Torsion Angles ◽  
Compound C ◽  
Dimensional Network

In the molecule of the title compound, C7H9ClN2O2, the conformation is determined by intramolecular C—H...O and C—H...Cl hydrogen bonds, which generateS(6) andS(5) ring motifs. The isopropyl group is almost perpendicular to the pyrimidine ring with torsion angles of −70.8 (3) and 56.0 (3)°. In the crystal, two inversion-related molecules are linkedviaa pair of N—H...O hydrogen bonds intoR22(8) dimers; these dimers are connected into chains extending along thebcplaneviaan additional N—H...O hydrogen bond and weaker C—H...O hydrogen bonds. The crystal structure is further stabilized by a weak π–π interaction [3.6465 (10) Å] between adjacent pyrimidine-dione rings arranged in a head-to-tail fashion, producing a three-dimensional network.

scholarly journals 1,3-Bis{(E)-[4-(dimethylamino)benzylidene]amino}propan-2-ol: chain structure formation via an O—H...N hydrogen bond

2017 ◽  
Vol 73 (6) ◽  
pp. 813-816
Author(s):  
Augusto Rivera ◽  
Ingrid Miranda-Carvajal ◽  
Jaime Ríos-Motta ◽  
Michael Bolte
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Lone Electron Pair ◽  
Three Dimensional ◽  
Chain Structure ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
The One

The asymmetric unit of the title compound, C21H28N4O, consists of two unique molecules linked by an O—H...N hydrogen bond. The conformation of both C=N bonds is E and the azomethine functional groups lie close to the plane of their associated benzene rings in each of the independent molecules. The dihedral angles between the two benzene rings are 83.14 (4) and 75.45 (4)°. The plane of the one of the N(CH3)2 units is twisted away from the benzene ring by 18.8 (2)°, indicating loss of conjugation between the lone electron pair and the benzene ring. In the crystal structure, O—H...N hydrogen bonds together with C—H...O hydrogen bonds link neighbouring supramolecular dimers into a three-dimensional network.

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 (6Z)-4-Bromo-6-{[(2-hydroxyethyl)amino]methylidene}cyclohexa-2,4-dien-1-one

2012 ◽  
Vol 68 (4) ◽  
pp. o1020-o1020
Author(s):  
Shaaban K. Mohamed ◽  
Mehmet Akkurt ◽  
Antar A. Abd Elhamid ◽  
Kuldip Singh ◽  
Herman Potgieter
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Torsion Angle ◽  
Three Dimensional ◽  
Maximum Deviation ◽  
Bond Forming ◽  
Dimensional Network ◽  
Title Molecule

The title molecule, C9H10BrNO2, excluding methylene H atoms and the C—OH group, is essentially planar, with a maximum deviation of 0.037 (2) Å for the N atom. The N—C—C—O torsion angle is −63.1 (3)°. The molecular structure is stabilized by a weak intramolecular N—H...O(carbonyl) hydrogen bond, forming anS(6) motif. In the crystal, molecules are linked by O—H...O and C—H...O hydrogen bonds, forming a three-dimensional network.

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