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 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-acetyl-3,7-dimethyl-5-(thiophen-2-yl)-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate

2015 ◽  
Vol 71 (7) ◽  
pp. o477-o478
Author(s):  
N. L. Prasad ◽  
M. S. Krishnamurthy ◽  
Noor Shahina Begum
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Thiophene Ring ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Rotation Axes ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance

In the title compound, C17H18N2O3S2, the pyrimidine ring adopts a shallow sofa conformation, with the C atom bearing the axially-oriented thiophene ring as the flap [deviation = 0.439 (3) Å]. The plane of the thiophene ring lies almost normal to the pyrimidine ring, making a dihedral angle of 79.36 (19)°. In the crystal, pairs of very weak C—H...O hydrogen bonds link the molecules related by twofold rotation axes, formingR22(18) rings, which are in turn linked by another C—H...O interaction, forming chains of rings along [010]. In addition, weak C—H...π(thiophene) interactions link the chains into layers parallel to [001] and π–π interactions with a centroid–centroid distance of 3.772 (10) Å connect these layers into a three-dimensional network.

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 ofN-{[3-bromo-1-(phenylsulfonyl)-1H-indol-2-yl]methyl}benzenesulfonamide

2015 ◽  
Vol 71 (10) ◽  
pp. o756-o757 ◽  
Author(s):  
M. Umadevi ◽  
P. Raju ◽  
R. Yamuna ◽  
A. K. Mohanakrishnan ◽  
G. Chakkaravarthi
Keyword(s):  
Crystal Structure ◽  
Molecular Conformation ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Indole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Benzene Rings

In the title compound, C21H17BrN2O4S2, the indole ring system subtends dihedral angles of 85.96 (13) and 9.62 (16)° with the planes of the N- and C-bonded benzene rings, respectively. The dihedral angles between the benzene rings is 88.05 (17)°. The molecular conformation is stabilized by intramolecular N—H...O and C—H...O hydrogen bonds and an aromatic π–π stacking [centroid-to-centroid distance = 3.503 (2) Å] interaction. In the crystal, short Br...O [2.9888 (18) Å] contacts link the molecules into [010] chains. The chains are cross-linked by weak C—H...π interactions, forming a three-dimensional network.

scholarly journals 2-(4-Bromophenyl)-N-(5-methylpyridin-2-yl)acetamide

2012 ◽  
Vol 68 (8) ◽  
pp. o2526-o2526 ◽  
Author(s):  
Hoong-Kun Fun ◽  
Chin Wei Ooi ◽  
Prakash S. Nayak ◽  
B. Narayana ◽  
B. K. Sarojini
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Benzene Rings

The asymmetric unit of the title compound, C14H13BrN2O, consists of two molecules; the dihedral angles between the pyridine and benzene rings are 87.99 (9) and 84.28 (9)°. An intramolecular C—H...O hydrogen bond generates anS(6) ring in each molecule. In the crystal, molecules are linkedviaN—H...N and C—H...O hydrogen bonds into a three-dimensional network. The crystal structure also features weak π–π stacking interactrions between the benzene rings [centroid-to-centroid distance = 3.6829 (12) Å].

scholarly journals Crystal structure of 5,5′-[(4-fluorophenyl)methylene]bis[6-amino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione]

2014 ◽  
Vol 70 (10) ◽  
pp. o1098-o1099 ◽  
Author(s):  
Naresh Sharma ◽  
Goutam Brahmachari ◽  
Bubun Banerjee ◽  
Rajni Kant ◽  
Vivek K. Gupta
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Two Dimensional ◽  
Π Interactions ◽  
Dimensional Network ◽  
Centroid Distance ◽  
The Mean ◽  
Title Molecule

In the title molecule, C19H21FN6O4, the dihedral angles between the benzene ring and essentially planar pyrimidine rings [maximum deviations of 0.036 (2) and 0.056 (2) Å] are 73.32 (7) and 63.81 (8)°. The dihedral angle between the mean planes of the pyrimidine rings is 61.43 (6)°. In the crystal, N—H...O hydrogen bonds link molecules, forming a two-dimensional network parallel to (001) and in combination with weak C—H...O hydrogen bonds, a three-dimensional network is formed. Weak C—H...π interactions and π–π interactions, with a centroid–centroid distance of 3.599 (2) Å are also observed.

scholarly journals Crystal structure of ethyl (2S,2′R)-1′-benzyl-3-oxo-3H-dispiro[1-benzothiophene-2,3′-pyrrolidine-2′,11′′-indeno[1,2-b]quinoxaline]-4′-carboxylate

2015 ◽  
Vol 71 (3) ◽  
pp. o195-o196
Author(s):  
J. Govindaraj ◽  
R. Raja ◽  
M. Suresh ◽  
R. Raghunathan ◽  
A. SubbiahPandi
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Ring System ◽  
Side Chain ◽  
Dihedral Angles ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Quinoxaline Ring

In the title compound, C35H27N3O3S, the spiro-linked five-membered rings both adopt twisted conformations. The pyrrolidine ring makes dihedral angles of 80.5 (1) and 77.4 (9)° with the benzothiophene ring system and the quinoxaline ring system, respectively. The S atom and C=O unit of the benzothiophene ring system are disordered over two opposite orientations in a 0.768 (4):0.232 (4) ratio. The atoms of the ethyl side chain are disordered over two sets of sites in a 0.680 (16):0.320 (16) ratio. In the crystal, molecules are linked by C—H...O, C—H...N and π–π interactions [shortest centroid–centroid distance = 3.4145 (19) Å], resulting in a three-dimensional network.

scholarly journals Crystal structure of (Z)-4-[1-(4-acetylanilino)ethylidene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one

2015 ◽  
Vol 71 (1) ◽  
pp. 94-96 ◽  
Author(s):  
Refaat M. Mahfouz ◽  
Zeynep Demircioğlu ◽  
Mohamed S. Abbady ◽  
Orhan Büyükgüngör
Keyword(s):  
Crystal Structure ◽  
Tautomeric Form ◽  
Three Dimensional ◽  
Pyrazole Ring ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Ring Motif

In the solid state, the title compound, C20H19N3O2, adopts the keto–amine tautomeric form, with the H atom attached to the N atom, which participates in an intramolecular N—H...O hydrogen bond with anS(6) ring motif. The dihedral angles between the pyrazole ring and the phenyl and benzene rings are 3.69 (10) and 46.47 (9)°, respectively. In the crystal, molecules are linked by weak C—H...O hydrogen bonds, generatingC(16) chains propagating in [301]. Weak aromatic π–π stacking interactions [centroid–centroid distances = 3.6123 (10) and 3.6665 (10) Å] link the chains into a three-dimensional network.

scholarly journals Crystal structure of 2-[2-phenyl-1-(phenylsulfonyl)ethyl]-1-phenylsulfonyl-1H-indole

2015 ◽  
Vol 71 (12) ◽  
pp. o910-o911
Author(s):  
M. Umadevi ◽  
Potharaju Raju ◽  
R. Yamuna ◽  
Arasambattu K. Mohanakrishnan ◽  
G. Chakkaravarthi
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Indole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings

In the title compound, C28H23NO4S2, the indole ring system (r.m.s. deviation = 0.007 Å) subtends dihedral angles of 78.69 (13) and 38.97 (13)° with the planes of the N- and C-bonded sulfonylbenzene rings, respectively, and these two benzene rings are inclined to each other at an angle of 65.45 (16)°. The methylene-linked phenyl ring is twisted at an angle of 81.80 (13)° from the indole ring. The molecular structure features two short intramolecular C—H...O contacts, which both generateS(6) rings. In the crystal, molecules are linked by C—H...O hydrogen bonds and C—H...π interactions, generating 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).

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