scholarly journals Crystal structure of 1,3-bis(4-methylbenzyl)-1H-1,3-benzimidazol-3-ium bromide monohydrate

2015 ◽  
Vol 71 (1) ◽  
pp. o10-o11
Author(s):  
Sevim Türktekin Çelikesir ◽  
Ömer Çelik ◽  
Senem Akkoç ◽  
İlhan Özer İlhan ◽  
Yetkin Gök ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Benzimidazole Ring ◽  
Dimensional Network ◽  
Benzimidazolium Salt ◽  
Benzene Rings

In the title hydrated symetrically substituted 1,3-bis(4-methylbenzyl)benzimidazolium salt, C23H23N2+·Br−·H2O, the dihedral angles between the benzimidazole ring system (r.m.s. deviation = 0.003 Å) and the pendant benzene rings are 73.18 (16) and 77.52 (16)°. Both benzene rings lie to the same side of the benzimidazole ring system, giving the cation an overall U-shape. In the crystal, the cation is linked to the water molecule by a short C—H...O hydrogen bond and the water molecule forms O—H...Br hydrogen bonds. Together, these interactions lead to [010] chains. The packing is consolidated by C—H...Br hydrogen bonds and aromatic π–π stacking interactions [centroid–centroid distances = 3.5401 (17) and 3.8815 (18) Å], generating a three-dimensional network.

scholarly journals Crystal structure, DFT and MEP study of (E)-2-[(2-hydroxy-5-methoxybenzylidene)amino]benzonitrile

2019 ◽  
Vol 75 (7) ◽  
pp. 987-990 ◽  
Author(s):  
Md. Serajul Haque Faizi ◽  
Necmi Dege ◽  
Ceren Çiçek ◽  
Erbil Agar ◽  
Igor O. Fritsky
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C15H12N2O2, contains two crystallographically independent molecules in which the dihedral angles between the benzene rings in each are 13.26 (5) and 7.87 (5)°. An intramolecular O—H...N hydrogen bonds results in the formation of an S(6) ring motif. In the crystal, molecules are linked by weak C—H...O and C—H...N hydrogen bonds, forming layers parallel to (011). In addition, π–π stacking interactions with centroid–centroid distances in the range 3.693 (2)–3.931 (2) Å complete the three-dimensional network.

scholarly journals Crystal structure of (S)-5,7-diphenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine

2015 ◽  
Vol 71 (4) ◽  
pp. o220-o221
Author(s):  
Ivy K. Price ◽  
Celine Rougeot ◽  
Jason E. Hein
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Ring System ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network

The title compound, C16H13N5, was synthesized by coupling aminotetrazole with chalcone in the presence of an amine organocatalyst derived from chincona alkaloid. There are two molecules,AandB, in the asymmetric unit. In moleculeA, the dihedral angles between the partly hydrogenated pyrimidine ring system (r.m.s. deviation = 0.056 Å) and thesp2- andsp3-bonded phenyl groups are 33.32 (11) and 86.53 (11)°, respectively. The equivalent data for moleculeBare 0.049 Å, and 27.05 (10) and 85.27 (11)°, respectively. In the crystal,A+Bdimers linked by pairs of N—H...N hydrogen bonds generateR22(8) loops. The dimers are linked by aromatic π–π stacking interactions [shortest centroid–centroid separation = 3.5367 (15) Å], which results in a three-dimensional network.

scholarly journals Crystal structure of (E)-2-(4-methoxystyryl)-3-methyl-1-phenylsulfonyl-1H-indole

2015 ◽  
Vol 71 (10) ◽  
pp. o723-o724
Author(s):  
M. Umadevi ◽  
P. Raju ◽  
R. Yamuna ◽  
A. K. Mohanakrishnan ◽  
G. Chakkaravarthi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Indole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings

In the title compound, C24H21NO3S, the dihedral angles between the indole ring system (r.m.s. deviation = 0.030 Å) and the sulfur and ethylene-bonded benzene rings are 80.2 (2) and 49.29 (15)°, respectively. The dihedral angle between the pendant benzene rings is 37.7 (2)°. In the crystal, molecules are linked by C—H...O hydrogen bonds and weak C—H...π and π–π [centroid-to-centroid distances = 3.549 (2) and 3.743 (3) Å] interactions, forming a three-dimensional network.

scholarly journals Crystal structure of bis(μ-3-nitrobenzoato)-κ3O,O′:O;κ3O:O,O′-bis[bis(3-cyanopyridine-κN1)(3-nitrobenzoato-κ2O,O′)cadmium]

2017 ◽  
Vol 73 (3) ◽  
pp. 413-416
Author(s):  
Tuncer Hökelek ◽  
Nurcan Akduran ◽  
Azer Özen ◽  
Güventürk Uğurlu ◽  
Hacali Necefoğlu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Inversion Symmetry ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Bidentate Ligands ◽  
Dimensional Network ◽  
Benzene Rings

The asymmetric unit of the title compound, [Cd2(C7H4NO4)4(C6H4N2)4], contains one CdIIatom, two 3-nitrobenzoate (NB) anions and two 3-cyanopyridine (CPy) ligands. The two CPy ligands act as monodentate N(pyridine)-bonding ligands, while the two NB anions act as bidentate ligands through the carboxylate O atoms. The centrosymmetric dinuclear complex is generated by application of inversion symmetry, whereby the CdIIatoms are bridged by the carboxylate O atoms of two symmetry-related NB anions, thus completing the distorted N2O5pentagonal–bipyramidal coordination sphere of each CdIIatom. The benzene and pyridine rings are oriented at dihedral angles of 10.02 (7) and 5.76 (9)°, respectively. In the crystal, C—H...N hydrogen bonds link the molecules, enclosingR22(26) ring motifs, in which they are further linkedviaC—H...O hydrogen bonds, resulting in a three-dimensional network. In addition, π–π stacking interactions between parallel benzene rings and between parallel pyridine rings of adjacent molecules [shortest centroid-to-centroid distances = 3.885 (1) and 3.712 (1) Å, respectively], as well as a weak C—H...π interaction, may further stabilize the crystal structure.

scholarly journals Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-5-carboxylate

2012 ◽  
Vol 68 (6) ◽  
pp. o1864-o1865 ◽  
Author(s):  
Yeong Keng Yoon ◽  
Mohamed Ashraf Ali ◽  
Tan Soo Choon ◽  
Suhana Arshad ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bonds ◽  
Ring System ◽  
The Other ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Benzimidazole Ring ◽  
Asymmetric Unit ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings

The asymmetric unit of the title compound, C23H17F3N2O2, contains two molecules. In one of the molecules, the phenyl and triflouromethyl-substituted benzene rings form dihedral angles of 52.05 (8) and 33.70 (8)°, respectively, with the benzimidazole ring system, while the dihedral angle between them is 58.24 (10)°. The corresponding values in the other molecule are 58.40 (8), 25.90 (8) and 60.83 (10)°, respectively. In the crystal, molecules are linked into chains along [100] by C—H...O and C—H...N hydrogen bonds. Aromatic π–π stacking interactions [centroid–centroid distance = 3.6700 (12) Å] also occur.

scholarly journals [2,7-Dihydroxy-8-(4-phenoxybenzoyl)naphthalen-1-yl](4-phenoxyphenyl)methanone

2013 ◽  
Vol 69 (2) ◽  
pp. o208-o209 ◽  
Author(s):  
Daichi Hijikata ◽  
Kosuke Sasagawa ◽  
Sayaka Yoshiwaka ◽  
Akiko Okamoto ◽  
Noriyuki Yonezawa
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Carbonyl Groups ◽  
Naphthalene Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Hydroxy Groups

In the title compound, C36H24O6, the benzoyl groups at the 1- and 8-positions of the naphthalene system are in anantiorientation. Both carbonyl groups form intramolecular O—H...O hydrogen bonds with hydroxy groups affording six-membered rings. The benzene rings of the benzoyl groups make dihedral angles of 59.26 (13) and 59.09 (13)° with the naphthalene ring system. Zigzag C—H...O chains and ladder C—H...O chains between the phenoxybenzoyl groups along theabdiagonals form an undulating checkered sheet. The molecules are further connected into a three-dimensional network by C—H...π interactions.

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.

Similarities and differences in the structures of 5-bromo-6-hydroxy-7,8-dimethylchroman-2-one and 6-hydroxy-7,8-dimethyl-5-nitrochroman-2-one

2013 ◽  
Vol 69 (4) ◽  
pp. 407-411
Author(s):  
Shailesh K. Goswami ◽  
Lyall R. Hanton ◽  
C. John McAdam ◽  
Stephen C. Moratti ◽  
Jim Simpson
Keyword(s):  
Hydrogen Bonds ◽  
Nitro Group ◽  
Three Dimensional ◽  
Tetragonal Symmetry ◽  
Stacking Interactions ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Group Form ◽  
Hydroxy Groups ◽  
Derivatives Of

The title compounds, C11H11BrO3, (I), and C11H11NO5, (II), respectively, are derivatives of 6-hydroxy-5,7,8-trimethylchroman-2-one substituted at the 5-position by a Br atom in (I) and by a nitro group in (II). The pyranone rings in both molecules adopt half-chair conformations, and intramolecular O—H...Br [in (I)] and O—H...Onitro[in (II)] hydrogen bonds affect the dispositions of the hydroxy groups. Classical intermolecular O—H...O hydrogen bonds are found in both molecules but play quite dissimilar roles in the crystal structures. In (I), O—H...O hydrogen bonds form zigzagC(9) chains of molecules along theaaxis. Because of the tetragonal symmetry, similar chains also form alongb. In (II), however, similar contacts involving an O atom of the nitro group form inversion dimers and generateR22(12) rings. These also result in a close intermolecular O...O contact of 2.686 (4) Å. For (I), four additional C—H...O hydrogen bonds combine with π–π stacking interactions between the benzene rings to build an extensive three-dimensional network with molecules stacked along thecaxis. The packing in (II) is much simpler and centres on the inversion dimers formed through O—H...O contacts. These dimers are stacked through additional C—H...O hydrogen bonds, and further weak C—H...O interactions generate a three-dimensional network of dimer stacks.

scholarly journals Ethyl 2-(4-chlorophenyl)-1-phenyl-1H-benzimidazole-5-carboxylate

2012 ◽  
Vol 68 (6) ◽  
pp. o1863-o1863 ◽  
Author(s):  
Yeong Keng Yoon ◽  
Elumalai Manogaran ◽  
Tan Soo Choon ◽  
Suhana Arshad ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Zigzag Chain ◽  
Benzimidazole Ring ◽  
Compound C ◽  
Benzene Rings

In the title compound, C22H17ClN2O2, the essentially planar benzimidazole ring system [maximum deviation = 0.012 (2) Å] forms dihedral angles of 28.69 (6) and 63.65 (7)°, respectively, with the phenyl and chloro-substituted benzene rings. The dihedral angle between the phenyl and benzene rings is 64.23 (8)°. In the crystal, molecules are linked into a zigzag chain along the a axis by intermolecular C—H...O hydrogen bonds. C—H...π interactions are also present.

scholarly journals N-(6-Chloro-1-methyl-1H-imidazo[4,5-c]pyridin-4-yl)benzenesulfonamide

2014 ◽  
Vol 70 (4) ◽  
pp. o445-o445
Author(s):  
Venkatesh B. Devaru ◽  
K. S. Katagi ◽  
O. Kotresh ◽  
H. K. Arunkashi ◽  
H. C. Devarajegowda
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance

The asymmetric unit of the title compound, C13H11ClN4O2S, contains two molecules (AandB), in which the dihedral angles between the 1H-imidazo[4,5-c]pyridine system and terminal phenyl ring are 80.83 (10) and 62.34 (1)°. In the crystal,A–Bdimers are linked by pairs of N—H...N hydrogen bonds, which generateR22(10) loops. The dimers are linked by C—H...O and C—H...Cl interactions, generating a three-dimensional network. Aromatic π–π stacking interactions [shortest centroid–centroid distance = 3.5211 (12) Å] are also observed.

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