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 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 3,5-bis(4-chlorophenyl)-1-propyl-1,3,5-triazacyclohexane

2014 ◽  
Vol 70 (9) ◽  
pp. o1061-o1062 ◽  
Author(s):  
Leila Lefrada ◽  
Ahcene Bouchemma ◽  
Sofiane Bouacida ◽  
Nicolas Claiser ◽  
Mohamed Souhassou
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Chair Conformation ◽  
Π Interactions ◽  
Benzene Rings ◽  
Title Molecule

In the title molecule, C18H21Cl2N3, the triazacyclohexane ring adopts a chair conformation with both 4-chlorophenyl substituents in axial positions and the propyl group in an equatorial site. The dihedral angle between the planes of the benzene rings is 49.5 (1)°. In the crystal, molecules are arranged in a head-to-tail fashion, forming columns along [010], and pairs of weak C—H...π interactions form inversion dimers between columns.

scholarly journals 9-(2-Bromophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate

2012 ◽  
Vol 68 (6) ◽  
pp. o1722-o1723
Author(s):  
Damian Trzybiński ◽  
Andrzej Sieradzan ◽  
Karol Krzymiński ◽  
Jerzy Błażejowski
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Carboxy Group ◽  
Title Compound ◽  
Ring Systems ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
The Mean

In the crystal structure of the title compound, C21H15BrNO2 +·CF3SO3 −, adjacent cations are linked through C—Br...π and π–π contacts [centroid–centroid distance = 3.744 (2) Å], and neighbouring cations and anions via C—H...O, C—F...π and S—O...π interactions. The acridine and benzene ring systems are oriented at a dihedral angle of 18.7 (1)°. The carboxy group is twisted at an angle of 69.3 (1)° relative to the acridine skeleton. The mean planes of adjacent acridine moieties are either parallel or inclined at an angle of 27.8 (1)° in the lattice.

scholarly journals 1-(4-Bromophenylsulfonyl)-2-methylnaphtho[2,1-b]furan

2012 ◽  
Vol 68 (8) ◽  
pp. o2324-o2324 ◽  
Author(s):  
Hong Dae Choi ◽  
Pil Ja Seo ◽  
Uk Lee
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Furan Ring ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
The Mean

In the title compound, C19H13BrO3S, the 4-bromophenyl ring makes a dihedral angle of 64.11 (2)° with the mean plane [r.m.s. deviation = 0.01 (2) Å] of the naphthofuran ring. In the crystal, molecules are linked by weak C—H...O and C—H...π interactions. The crystal structure also exhibits slipped π–π interactions between the central naphthofuran benzene rings of neighbouring molecules [centroid–centroid distance = 3.559 (2), slippage = 1.036 (2) Å], and between the central naphthofuran benzene ring and the furan ring of neighbouring molecules [centroid–centroid distance = 3.655 (2), slippage = 1.136 (2) Å].

scholarly journals Crystal structure of 2-(5-bromo-2-hydroxybenzylidene)-2,3-dihydro-1H-indene-1,3-dione

2015 ◽  
Vol 71 (5) ◽  
pp. o324-o325
Author(s):  
Joel T. Mague ◽  
Shaaban K. Mohamed ◽  
Mehmet Akkurt ◽  
Antar A. Abdelhamid ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Molecular Conformation ◽  
Membered Ring ◽  
Centroid Distance ◽  
Title Molecule ◽  
Adjacent Molecule

The title molecule, C16H9BrO3, deviates slightly from planarity. The benzene ring makes a dihedral angle of 1.02 (9)° with the plane defined by the five-membered ring of the indandione moiety. The latter exhibits a minute twist indicated by the dihedral angle of 0.47 (9)° between the planes of the five- and six-membered rings. An intramolecular C—H...O hydrogen bond between the attached benzene ring with one of the indandione carbonyl O atoms stabilizes the molecular conformation. In the crystal, the molecules form dimers across centres of inversionviapairwise O—H...O hydrogen bonds. The dimers form stacks running parallel to [010] and interact through π–π interactions between the five-membered ring of one molecule and the six-membered rings of the indandione moiety of an adjacent molecule [centroid-to-centroid distance = 3.5454 (10) Å].

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 4-[(1H-pyrazol-1-yl)methyl]benzoate

2014 ◽  
Vol 70 (12) ◽  
pp. o1287-o1287
Author(s):  
Ju-Xian Wang ◽  
Chao Feng
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Methyl Benzoate ◽  
Side Chain ◽  
Π Interactions ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Title Molecule

In the title molecule, C13H14N2O2, the dihedral angle between the pyrazole and benzene ring mean planes is 76.06 (11)°, and the conformation of the ethyl side chain isanti[C—O—C—C = −175.4 (3)°]. In the crystal, the only directional interactions are very weak C—H ...π interactions involving both the pyrazole and benzene rings, leading to the formation of a three-dimensional network.

scholarly journals Crystal structure ofN-[(2-hydroxynaphthalen-1-yl)(4-methylphenyl)methyl]acetamide

2015 ◽  
Vol 71 (4) ◽  
pp. o235-o235 ◽  
Author(s):  
Sharanbasappa Khanapure ◽  
Gajanan Rashinkar ◽  
Tarulata Chhowala ◽  
Sumati Anthal ◽  
Rajni Kant
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Ring System ◽  
Naphthalene Ring ◽  
Π Interactions ◽  
Title Molecule

In the title molecule, C20H19NO2, the naphthalene ring system subtends a dihedral angle of 82.50 (7)° with the benzene ring and an intramolecular N—H...O hydrogen bond closes anS(6) ring. In the crystal, molecules are linked by O—H...O hydrogen bonds, which generateC(8) chains propagating in the [010] direction. The crystal structure also features weak π–π interactions [centroid–centroid separation = 3.7246 (10) Å].

scholarly journals 6-[4-(Diphenylamino)phenyl]quinoline 1-oxide

2012 ◽  
Vol 68 (8) ◽  
pp. o2543-o2543
Author(s):  
Li-Zhi Wang ◽  
Yun Chi ◽  
Xiang-Xiang Li ◽  
Jian-Ning Guan
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Dihedral Angles ◽  
Quinoline Ring ◽  
Π Interactions ◽  
Benzene Rings ◽  
The Mean ◽  
Title Molecule ◽  
Triphenylamine Derivative

In the title molecule, C27H20N2O, a triphenylamine derivative of quinoline, the three benzene rings linked through an N atom form a propeller shape, with dihedral angles between the mean planes of pairs of rings of 75.57 (9), 55.68 (9) and 83.66 (9)°. The quinoline ring is essentially planar, with an r.m.s. deviation of the fitted atoms of 0.0155 Å, and forms a dihedral angle of 33.52 (8)° with the benzene ring to which it is bonded. Weak C—H...π interactions are also observed in the crystal structure.

scholarly journals 6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(2-phenylethoxy)methyl]pyrimidine-2,4(1H,3H)dione

2012 ◽  
Vol 68 (4) ◽  
pp. o1031-o1032
Author(s):  
Nasser R. El-Brollosy ◽  
Mohamed I. Attia ◽  
Hazem A. Ghabbour ◽  
Suchada Chantrapromma ◽  
Hoong-Kun Fun
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Aromatic Ring ◽  
Dihedral Angle ◽  
Pyrimidine Ring ◽  
Pyrimidine Derivative ◽  
Π Interactions ◽  
Centroid Distance ◽  
Ring Motif

In the title pyrimidine derivative, C24H28N2O3, the uracil unit is essentially planar with an r.m.s. deviation of 0.0054 (1) Å for the eight non-H atoms. The pyrimidine ring is tilted by a dihedral angle of 77.08 (7)° with respect to the aromatic ring of the 3,5-dimethylbenzyl substituent, whereas it is nearly parallel to the benzene ring of the phenethoxymethyl unit, with a dihedral angle of 8.17 (8)°. An intramolecular C—H...O hydrogen bond generates anS(6) ring motif. In the crystal, molecules are linked by a pair of amide–uracil N—H...O hydrogen bonds into an inversionR22(8) dimer. These dimers are stacked along thebaxis through π–π interactions with a centroid–centroid distance of 3.9517 (8) Å. Weak C—H...π interactions are also present.

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