scholarly journals Crystal structure of ethyl 5-(3-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2014 ◽  
Vol 70 (11) ◽  
pp. o1187-o1188 ◽  
Author(s):  
M. S. Krishnamurthy ◽  
H. Nagarajaiah ◽  
Noor Shahina Begum
Keyword(s):  
Crystal Structure ◽  
Chair Conformation ◽  
Pyrimidine Ring ◽  
Axial Position ◽  
Thiazole Ring ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Title Molecule

In the title molecule, C23H18F2N2O3S, the pyrimidine ring is in a half-chair conformation and the 3-fluorophenyl group is in the axial position. The thiazole ring (r.m.s. deviation = 0.0252 Å) forms dihedral angles of 84.8 (7) and 9.6 (7)° with the 3-fluoro-substituted and 4-fluoro-substituted benzene rings, respectively. In the crystal, weak C—H...F and C—H...O hydrogen bonds connect molecules, forming zigzag chains along thebaxis. In addition π–π stacking interactions with a centroid–centroid distance of 3.7633 (9) Å connect these chains into laddersviainversion-related 4-fluorophenyl groups.

scholarly journals Crystal structure of ethyl 2-(2-fluorobenzylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate

2014 ◽  
Vol 70 (12) ◽  
pp. o1270-o1271 ◽  
Author(s):  
M. S. Krishnamurthy ◽  
Noor Shahina Begum
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Thiazole Ring ◽  
Dihedral Angles ◽  
Rotation Axes ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Title Molecule

In the title molecule, C23H18F2N2O3S, the 4-fluoro-substituted and 2-fluoro-substituted benzene rings form dihedral angles of 88.16 (8) and 23.1 (1)°, respectively, with the thiazole ring. The pyrimidine ring adopts a flattened sofa conformation with thesp3-hydridized C atom forming the flap. In the crystal, pairs of weak C—H...O hydrogen bonds link molecules related by twofold rotation axes, formingR22(10) rings, which are in turn linked by weak C—H...N interactions to form chains of rings along [010]. In addition, weak C—H...π(arene) interactions link the chains into layers parallel to (001) and π–π interactions with a centroid–centroid distance of 3.836 (10) Å connect these layers into a three-dimensional network.

scholarly journals Crystal structure of 2-acetyl-5-(3-methoxyphenyl)-3,7-dimethyl-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate

2014 ◽  
Vol 70 (11) ◽  
pp. o1204-o1204 ◽  
Author(s):  
N. L. Prasad ◽  
M. S. Krishnamurthy ◽  
H. Nagarajaiah ◽  
Noor Shahina Begum
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Chair Conformation ◽  
Pyrimidine Ring ◽  
Thiazole Ring ◽  
Ethyl Group ◽  
Π Interactions ◽  
Centroid Distance ◽  
Title Molecule

In the title molecule, C20H22N2O4S, the pyrimidine ring is in a flattened half-chair conformation and the 3-methoxyphenyl substituent is in an axial arrangement. The thiazole ring forms a dihedral angle of 81.3 (1)° with the benzene ring. In the crystal, weak C—H...S interactions link molecules into chains along [001]. In addition, there are π–π interactions between inversion-related thiazole rings with a centroid–centroid distance of 3.529 (2) Å. The ethyl group was refined as disordered over two sets of sites with an occupancy ratio of 0.52 (3):0.48 (2).

scholarly journals Flunarizinium isonicotinate

2014 ◽  
Vol 70 (6) ◽  
pp. o681-o682
Author(s):  
Channappa N. Kavitha ◽  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
H. S. Yathirajan
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Piperazine Ring ◽  
Centroid Distance ◽  
Benzene Rings ◽  
The Mean

In the cation of the title salt {systematic name: 4-[bis(4-fluorophenyl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-ium pyridine-4-carboxylate}, C26H27F2N2+·C6H4NO2−, the piperazine ring is in a slightly distorted chair conformation. The dihedral angle between the mean planes of the fluoro-substituted benzene rings is 81.9 (1)° and these benzene rings form dihedral angles of 6.5 (1) and 87.8 (1)° with the phenyl ring. In the crystal, a single N—H...O hydrogen bond links the cation and the anion. In addition, weak C—H...O hydrogen bonds and π–π stacking interactions involving one of the fluoro-substituted benzene rings and the phenyl ring, with a centroid–centroid distance of 3.700 (7) Å, link molecules along [100].

scholarly journals Crystal structure ofN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

2014 ◽  
Vol 70 (9) ◽  
pp. o951-o952 ◽  
Author(s):  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
H. S. Yathirajan ◽  
Thammarse S. Yamuna ◽  
K. Byrappa
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Thiophene Ring ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Compound C ◽  
Cyclohexene Ring ◽  
Benzene Rings

In the title compound, C22H19NO2S, the cyclohexene ring adopts a half-chair conformation. The dihedral angles between the plane of the thiophene ring and those of its amide- and carbonyl-bonded benzene rings are 7.1 (1) and 59.0 (2)°, respectively. An intramolecular N—H...O hydrogen bond generates anS(6) ring. In the crystal, very weak aromatic π–π stacking interactions [centroid–centroid separation = 3.9009 (10) Å] are observed.

scholarly journals Crystal structure of (2Z,5Z)-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)imino]-5-[(E)-3-(2-nitrophenyl)allylidene]-1,3-thiazolidin-4-one

2016 ◽  
Vol 72 (2) ◽  
pp. 155-157 ◽  
Author(s):  
Rachida Rahmani ◽  
Ahmed Djafri ◽  
Jean-Claude Daran ◽  
Ayada Djafri ◽  
Abdelkader Chouaih ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Thiazole Ring ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Supramolecular Architecture ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings

In the title compound, C26H21N3O5S, the thiazole ring is nearly planar with a maximum deviation of 0.017 (2) Å, and is twisted with respect to the three benzene rings, making dihedral angles of 25.52 (12), 85.77 (12) and 81.85 (13)°. In the crystal, weak C—H...O hydrogen bonds and C—H...π interactions link the molecules into a three-dimensional supramolecular architecture. Aromatic π–π stacking is also observed between the parallel nitrobenzene rings of neighbouring molecules, the centroid-to-centroid distance being 3.5872 (15) Å.

scholarly journals Crystal structure of ethyl 2-cyano-3-[(1-ethoxyethylidene)amino]-5-(3-methoxyphenyl)-7-methyl-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate

2015 ◽  
Vol 71 (4) ◽  
pp. o256-o257
Author(s):  
M. S. Krishnamurthy ◽  
Noor Shahina Begum
Keyword(s):  
Crystal Structure ◽  
Pyrimidine Ring ◽  
The Other ◽  
Thiazole Ring ◽  
Stacking Interactions ◽  
Rotation Axes ◽  
Compound C ◽  
Ring Junction ◽  
Centroid Distance ◽  
The Mean

In the title compound, C22H24N4O4S, the central pyrimidine ring adopts a sofa conformation with the ring-junction N atom displaced by 0.2358 (6) Å from the mean plane of the remaining ring atoms. The 3-methoxyphenyl ring, at the chiral C atom opposite the other N atom, is positioned axially and is inclined to the thiazolopyrimidine ring with a dihedral angle of 83.88 (7)°. The thiazole ring is essentially planar (r.m.s. deviation = 0.0034 Å). In the crystal, pairs of weak C—H...O hydrogen bonds link molecules related by twofold rotation axes to formR22(8) rings, which in turn are linked by weak C—H...N interactions, forming ribbons along [-110]. In addition, π–π stacking interactions [centroid—centroid distance = 3.5744 (15) Å] connect the ribbons, forming slabs lying parallel to (001).

scholarly journals Crystal structure of 2-butylsulfanyl-4,6-bis[(E)-4-(dimethylamino)styryl]pyrimidine

2015 ◽  
Vol 71 (12) ◽  
pp. o978-o978
Author(s):  
Jingbao Song ◽  
Qiang Zhou ◽  
Aijian Wang
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Van Der Waals ◽  
Pyrimidine Ring ◽  
Side Chain ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings ◽  
Title Molecule ◽  
Van Der Waals Contacts

In the title compound, C28H34N4S, the dihedral angles between the pyrimidine ring and the pendant 4-(dimethylamino)benzene rings are 14.20 (5) and 14.56 (4)°. The butyl side chain adopts ananticonformation [C—C—C—C = −171.53 (13)°]. No directional interactions beyond van der Waals contacts occur in the crystal structure The title molecule has aD–A–Dstructure, in which the pyrimidine ring is the electron-withdrawing part and the 4-(dimethylamino)benzene rings are the electron-donating parts.

scholarly journals (4Z)-2-Phenyl-1-{(E)-[4-(propan-2-yl)benzylidene]amino}-4-[(thiophen-2-yl)methylidene]-1H-imidazol-5(4H)-one

IUCrData ◽  
2016 ◽  
Vol 1 (4) ◽  
Author(s):  
Kamni ◽  
Vikram D. Singh ◽  
K. N. Subbulakshmi ◽  
B. Narayana ◽  
B. K. Sarojini ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Imidazole Ring ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Graph Set ◽  
Title Molecule

In the title molecule, C24H21N3OS, the imidazole ring subtends dihedral angles of 4.6 (1) and 20.2 (1)° with the thiophene and iso-propylbenzene rings, respectively. The plane of the imidazole ring forms a dihedral angle of 39.9 (1)° with the phenyl ring. An intramolecular C—H...N hydrogen bond closes anS(6) ring. In the crystal, pairs of C—H...O hydrogen bonds link molecules into inversion dimers featuringR22(10) graph-set motifs. Aromatic π–π stacking interactions are observed between the thiophene and imidazole rings [centroid–centroid distance = 3.570 (2) Å] and thiophene and benzene rings [centroid–centroid distance = 3.889 (2) Å]. Weak C—H...π interactions are also observed.

scholarly journals Crystal structure of 3,4-dichloroanilinium hydrogen phthalate

2015 ◽  
Vol 71 (7) ◽  
pp. o446-o446 ◽  
Author(s):  
Muhammad Shahid ◽  
Muhammad Nawaz Tahir ◽  
Muhammad Salim ◽  
Munawar Ali Munawar
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Hydrogen Phthalate ◽  
Carboxylate Groups ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Anion Form

In the title salt, C6H6Cl2N+·C8H5O4−, the carboxylic acid and carboxylate groups of the anion form dihedral angles of 20.79 (19) and 74.76 (14)°, respectively, with the plane of the benzene ring. In the crystal, molecules are assembled into a two-dimensional polymeric network parallel to (100)viaN—H...O and O—H...O hydrogen bonds. In addition, within the layer, there are π–π stacking interactions between the benzene rings of the cation and the anion [centroid–centroid distance = 3.6794 (17) Å]. A weak C—H...O interaction is also observed.

scholarly journals Crystal structure of 2-benzylamino-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2014 ◽  
Vol 70 (12) ◽  
pp. 525-527 ◽  
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
S. Maharani ◽  
R. Ranjith Kumar ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Crystal Structure ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Dimensional Structure ◽  
Compound C ◽  
Centroid Distance ◽  
Steric Crowding ◽  
Benzene Rings ◽  
Group A

The title compound, C25H25N3O, comprises a 2-aminopyridine ring fused with a cycloheptane ring, which adopts a chair conformation. The central pyridine ring (r.m.s. deviation = 0.013 Å) carries three substituents,viz.a benzylamino group, a methoxyphenyl ring and a carbonitrile group. The N atom of the carbonitrile group is significantly displaced [by 0.2247 (1) Å] from the plane of the pyridine ring, probably due to steric crowding involving the adjacent substituents. The phenyl and benzene rings are inclined to one another by 58.91 (7)° and to the pyridine ring by 76.68 (7) and 49.80 (6)°, respectively. In the crystal, inversion dimers linked by pairs of N—H...Nnitrilehydrogen bonds generateR22(14) loops. The dimers are linked by C—H...π and slipped parallel π–π interactions [centroid–centroid distance = 3.6532 (3) Å] into a three-dimensional structure.

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