scholarly journals Ethyl 2-(4-methoxyphenyl)-1-methyl-1H-benzimidazole-5-carboxylate

IUCrData ◽  
2017 ◽  
Vol 2 (3) ◽  
Author(s):  
S. Naveen ◽  
Vasantha Kumar ◽  
Boja Poojary ◽  
Naveen Kumar ◽  
Nora Jarrar ◽  
...  
Keyword(s):  
Double Bond ◽  
Dihedral Angle ◽  
Benzimidazole Derivative ◽  
Imidazole Ring ◽  
Ring System ◽  
Benzimidazole Ring ◽  
Double Bond Character ◽  
Π Interactions ◽  
Single Bonds ◽  
Bond Character

In the title benzimidazole derivative, C18H18N2O3, the methoxyphenyl ring is twisted with respect to the benzimidazole ring system, making a dihedral angle of 28.81 (5)°. The pendant ethyl chain has an extended conformation. Within the imidazole ring, the C—N single bonds have a partial double-bond character. In the crystal, molecules are linked by weak C—H...π interactions and π–π stacking [the centroid-to-centroid distances being 3.6468 (7), 3.7279 (7) and 3.7481 (7) Å].

scholarly journals Crystal structure ofN-[3-(dimethylamino)propyl]-N′,N′,N′′,N′′-tetramethyl-N-(N,N,N′,N′-tetramethylformamidiniumyl)guanidinium bis(tetraphenylborate)

2015 ◽  
Vol 71 (12) ◽  
pp. o1045-o1046 ◽  
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Dihedral Angle ◽  
Two Dimensional ◽  
Double Bond Character ◽  
Bond Lengths ◽  
Π Interactions ◽  
Benzene Rings ◽  
Bond Character

In the title salt, C15H36N62+·2C24H20B−, the three N—C bond lengths in the central C3N unit of the bisamidinium ion range between 1.388 (3) and 1.506 (3) Å, indicating single- and double-bond character. Furthermore, four C—N bonds have double-bond character. Here, the bond lengths range from 1.319 (3) to 1.333 (3) Å. Delocalization of the positive charges occurs in the N/C/N and C/N/C planes. The dihedral angle between both N/C/N planes is 70.5 (2)°. In the crystal, C—H...π interactions between H atoms of the cation and the benzene rings of both tetraphenylborate ions are present. The benzene rings form aromatic pockets, in which the bisamidinium ion is embedded. This leads to the formation of a two-dimensional supramolecular pattern along theabplane.

scholarly journals 2-Bromo-5-tert-butyl-N-methyl-N-[2-(methylamino)phenyl]-3-(1-methyl-1H-benzimidazol-2-yl)benzamide

2014 ◽  
Vol 70 (7) ◽  
pp. o822-o823
Author(s):  
Poonam Rajesh Prasad ◽  
Shikha Das ◽  
Harkesh B. Singh ◽  
Ray J. Butcher
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Dihedral Angles ◽  
Benzimidazole Ring ◽  
Central Ring ◽  
Π Interactions ◽  
Amide Linkage ◽  
Compound C

In the title compound, C27H29BrN4O, benzimidazole ring system and the amide moiety are planar [r.m.s. deviations = 0.016 (2) and 0.017 (1) Å, respectively]. The molecule adopts a conformation in which the amide linkage is almost perpendicular to the central ring [dihedral angle = 85.79 (8)°], while the benzimidazole ring system makes a dihedral angle of 70.26 (11)° with the central ring. In the crystal, the molecules form dimers through N—H...O hydrogen bonds and C—H...O interactions. These dimers are further linked into zigzag ribbons along [201] by weak C—H...Br interactions. As a result of the bulky nature of the molecule, as evidenced by the large dihedral angles between rings, there is little evidence for any π–π interactions.

scholarly journals 1-Benzyl-2-dimethylamino-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium bromide

2012 ◽  
Vol 68 (8) ◽  
pp. o2308-o2308 ◽  
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Double Bond ◽  
Bond Length ◽  
Dihedral Angle ◽  
Positive Charge ◽  
Chair Conformation ◽  
Planar Geometry ◽  
Double Bond Character ◽  
Bond Lengths ◽  
Molecular Salt ◽  
Bond Character

In the title molecular salt, C14H22N3+·Br−, the ring incorporating the guanidinium grouping exhibits a half-chair conformation and the dihedral angle between the N—C—N and C—C—C planes is 55.0 (3)°. The C—N bond lengths in the central CN3unit are 1.333 (4), 1.338 (3) and 1.341 (4) Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal–planar geometry and the positive charge is delocalized in the CN3plane. The distances between the N atom and the terminal methyl C atoms [1.453 (4)–1.461 (4) Å] are all close to a typical single C—N bond length.

A 1:1 cocrystal of 8-hydroxyquinoline and 5-methyl-1H-imidazole

2006 ◽  
Vol 62 (4) ◽  
pp. o1286-o1288 ◽  
Author(s):  
Zhi-Xiong Liu ◽  
Xiang-Gao Meng
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Imidazole Ring ◽  
Ring System ◽  
Quinoline Ring ◽  
Π Interactions ◽  
Compound C

In the title compound, C9H7NO·C4H6N2, the imidazole ring is twisted away from the quinoline ring system with a dihedral angle of 60.8 (1)°. The crystal packing is stabilized by N—H...O, N—H...N, O—H...N hydrogen bonds and C—H...π interactions.

scholarly journals Ethyl 2-(4-cyanophenyl)-1-(4-fluorobenzyl)-1H-benzo[d]imidazole-5-carboxylate

IUCrData ◽  
2016 ◽  
Vol 1 (7) ◽  
Author(s):  
S. Madan Kumar ◽  
Kumar Vasantha ◽  
Poojary Boja ◽  
K. Byrappa ◽  
Ismail Warad
Keyword(s):  
Benzimidazole Derivative ◽  
Imidazole Ring ◽  
Ring System ◽  
Methyl Group ◽  
Axis Direction ◽  
Π Interactions ◽  
Centroid Distance

The title benzimidazole derivative, C24H18FN3O2, is T-shaped, with the 4-cyanobenzene and 4-fluorobenzyl rings inclined to the imidazole ring system by 32.89 (10) and 83.63 (10)°, respectively, and by 89.00 (12)° to one another. The terminal methyl group of the ethylcarboxylate group is disordered over three sites and was refined with a fixed occupancy ratio of 1/3:1/3:1/3. In the crystal, molecules are essentially linked by offset π–π interactions, involving inversion-related imidazole rings [inter-centroid distance = 3.763 (1) Å], and stack along theb-axis direction.

scholarly journals 5-Bromo-1-(6-bromohexyl)indoline-2,3-dione

IUCrData ◽  
2016 ◽  
Vol 1 (6) ◽  
Author(s):  
Yassine Kharbach ◽  
Youssef Kandri Rodi ◽  
Amal Haoudi ◽  
El Mokhtar Essassi ◽  
Frédéric Capet ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Π Interactions ◽  
Compound C ◽  
Plane Passing ◽  
The Mean

In the title compound, C14H15Br2NO2, the dihedral angle between the mean plane passing through the bromohexyl chain and the 5-bromoindoline ring system (r.m.s. deviation = 0.044Å) is 70.0 (3)°. In the crystal, molecules are connected by C—H...O hydrogen bonds, generating zigzag chains propagating along [010]. The packing is also influenced by inter-chain π–π interactions which form layers parallel to theabplane [centroid–centroid distances = 3.765 (2) Å].

scholarly journals Crystal structure ofN′′-benzyl-N′′-[3-(benzyldimethylazaniumyl)propyl]-N,N,N′,N′-tetramethylguanidinium bis(tetraphenylborate)

2015 ◽  
Vol 71 (12) ◽  
pp. o1086-o1087
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Positive Charge ◽  
Planar Geometry ◽  
Methyl Groups ◽  
Two Dimensional ◽  
Single Bond ◽  
Double Bond Character ◽  
Bond Lengths ◽  
Bond Character

In the crystal structure of the title salt, C24H38N42+·2C24H20B−, the C—N bond lengths in the central CN3unit of the guanidinium ion are 1.3364 (13), 1.3407 (13) and 1.3539 (13) Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal–planar geometry and the positive charge is delocalized in the CN3plane. The bonds between the N atoms and the terminal methyl groups of the guanidinium moiety and the four C—N bonds to the central N atom of the (benzyldimethylazaniumyl)propyl group have single-bond character. In the crystal, C—H...π interactions between the guanidinium H atoms and the phenyl C atoms of the tetraphenylborate ions are present, leading to the formation of a two-dimensional supramolecular pattern parallel to theacplane.

scholarly journals 3-Phenyl-N,N,N′,N′-tetramethyl-1-ethyne-1-carboximidamidium bromide

2012 ◽  
Vol 68 (6) ◽  
pp. o1812-o1812 ◽  
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Double Bond ◽  
Title Compound ◽  
Triple Bond ◽  
Positive Charge ◽  
Bond Distance ◽  
Double Bond Character ◽  
Acetylenic Bond ◽  
Compound C ◽  
Bond Character

The reaction of 3,3,3-tris(dimethylamino)-1-phenylprop-1-yne with bromine in pentane yields the title compound, C13H17N2 +·Br−. The acetylenic bond distance [1.197 (2) Å] is consistent with a C[triple-bond]C triple bond. The amidinium C=N bonds [1.325 (2) and 1.330 (2) Å] have double-bond character and the positive charge is delocalized between the two dimethylamino groups.

THE SOLVOLYSIS OF THE ALPHA- AND BETA-3,4,6-TRI-O-ACETYL-D-GLUCOPYRANOSYL CHLORIDES

1955 ◽  
Vol 33 (1) ◽  
pp. 128-133 ◽  
Author(s):  
R. U. Lemieux ◽  
G. Huber
Keyword(s):  
Acetic Acid ◽  
Double Bond ◽  
Positive Charge ◽  
Main Reaction ◽  
Main Reaction Product ◽  
Double Bond Character ◽  
Ionic Reactions ◽  
Oxygen Bond ◽  
Bond Character ◽  
Anomeric Center

3,4,6-Tri-O-acetyl-β-D-glucopyranosyl chloride was found to undergo solvolysis in acetic acid to form 1,3,4,6-tetra-O-acetyl-α-D-glucopyranose as the main reaction product. The much less reactive anomeric α-chloride also appeared to undergo solvolysis with extensive inversion of the anomeric center. It is submitted that the tendencies for inversion obtained in these ionic reactions are due to the conformations imposed on the intermediate ions through distribution of the positive charge to the ring oxygen and the consequent introduction of double-bond character to the carbon-1 to ring-oxygen bond.

scholarly journals 2-Bromo-1-(1-phenylsulfonyl-1H-indol-3-yl)propan-1-one

2014 ◽  
Vol 70 (3) ◽  
pp. o295-o296
Author(s):  
C. Ramathilagam ◽  
P. R. Umarani ◽  
V. Saravanan ◽  
A. K. Mohanakrishnan ◽  
B. Gunasekaran ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Ring System ◽  
Indole Ring ◽  
Methyl Group ◽  
Π Interactions ◽  
Compound C ◽  
A Chain

In the title compound, C17H14BrNO3S, the phenyl ring makes a dihedral angle of 89.78 (16)° with the plane of the indole ring system. The terminal Br atom and the methyl group are disordered over two sets of sites, with site occupancies of 0.860 (2) and 0.140 (2). In the crystal, molecules are linked into a chain along theb-axis direction by weak C—H...O hydrogen bonds. The chains are further linked by C—H...π interactions, forming layers parallel to thebcplane.

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