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 catena-Poly[[aquabis(4-formylbenzoato-κ2O1,O1′)cadmium]-μ-pyrazine-κ2N:N′]

2014 ◽  
Vol 70 (2) ◽  
pp. m37-m38 ◽  
Author(s):  
Fatih Çelik ◽  
Nefise Dilek ◽  
Nagihan Çaylak Delibaş ◽  
Hacali Necefoğlu ◽  
Tuncer Hökelek
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Carboxylate Group ◽  
Bidentate Ligands ◽  
Dimensional Network ◽  
Polymeric Chains ◽  
Benzene Rings

The polymeric title compound, [Cd(C8H5O3)2(C4H4N2)(H2O)]n, contains two 4-formylbenzoate (FB) anions, one pyrazine molecule and one coordinating water molecule; the FB anions act as bidentate ligands. The O atom, the aldehyde H atom and the benzene ring of one of the FB anions are disordered over two positions. The O atoms were freely refined [refined occupancy ratio 0.79 (2):0.21 (2)], while the aldehyde H atoms and the benzene ring atoms were refined with fixed occupancy ratios of 0.8:0.2 and 0.5:0.5, respectively. In the ordered FB anion, the carboxylate group is twisted away from the attached benzene ring (A) by 22.7 (8)°. In the disordered FB anion, the corresponding angles are 15.6 (10) and 11.4 (11)° for ringsBandB′, respectively. Benzene ringsAandBare oriented at a dihedral angle of 24.2 (7),AandB′ at 43.0 (8)°. The pyrazine ring makes dihedral angles of 67.5 (4), 89.6 (7) and 86.2 (7)°, respectively, with benzene ringsA,BandB′. The pyrazine ligands bridge the CdIIcations, forming polymeric chains running along theb-axis direction. In the crystal, O—Hwater... Ocarboxylatehydrogen bonds link adjacent chains into layers parallel to thebcplane. These layers are linkedviaC—Hpyrazine... Oformylhydrogen bonds, forming a three-dimensional network. π–π interactions [centroid–centroid distances = 3.870 (11)–3.951 (5) Å] further stabilize the crystal structure. There is also a weak C—H...π interaction present.

scholarly journals N-[(2-Chlorophenyl)sulfonyl]-2-methoxybenzamide

2013 ◽  
Vol 69 (11) ◽  
pp. o1716-o1716
Author(s):  
S. Sreenivasa ◽  
B. S. Palakshamurthy ◽  
E Suresha ◽  
J. Tonannavar ◽  
Yenagi Jayashree ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Ring Motif

The title compound, C14H12ClNO4S, crystallizes with two molecules in the asymmetric unit. The dihedral angles between the benzene rings are 89.68 (1) (molecule 1) and 82.9 (1)° (molecule 2). In each molecule, intramolecular N—H...O hydrogen bonds between the amide H atom and the methoxy O atom generateS(6) loops. In the crystal, molecule 2 is linked into inversion dimers through pairs of C—H...O interactions, forming anR22(8) ring motif. Molecules 1 and 2 are further linked along theb-axis direction through C—H...π interactions. The crystal structure is further stabilized by several π–π stacking interactions [centroid–centroid separations = 3.7793 (1), 3.6697 (1) and 3.6958 (1) Å], thus generating a three-dimensional architecture.

scholarly journals Crystal structure of penoxsulam

2017 ◽  
Vol 73 (9) ◽  
pp. 1312-1315
Author(s):  
Hyunjin Park ◽  
Jineun Kim ◽  
Hojae Chiang ◽  
Tae Ho Kim
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Independent Molecules

The title compound, C16H14F5N5O5S [systematic name: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-1,2,4-triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide], is used as a herbicide. The asymmetric unit of this structure comprises two independent molecules,AandB. The dihedral angles between the ring planes of the triazolopyrimidine ring systems and the benzene rings are 68.84 (7)° forAand 68.05 (6)° forB. In the crystal, weak intermolecular π–π interactions, with centroid–centroid separations of 3.4456 (17) and 3.5289 (15) Å and C—F...π [3.5335 (17) Å and 107.92 (13)°] contacts link adjacent molecules into chains along [001]. C—H...O and C—H...F hydrogen bonds link typeBmolecules into chains parallel to (100). Additional C—H...F hydrogen bonds together with short F...F contacts further aggregate the structure into 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 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 (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 (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 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.

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 of (E)-4-{1-[2-(carbamothioyl)hydrazin-1-ylidene]ethyl}phenyl 4-methylbenzoate

2015 ◽  
Vol 71 (1) ◽  
pp. o43-o44 ◽  
Author(s):  
Karthik Ananth Mani ◽  
Vijayan Viswanathan ◽  
S. Narasimhan ◽  
Devadasan Velmurugan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

The asymmetric unit of the title compound, C17H17N3O2S, consists of two independent molecules,AandB, with different conformations: in moleculeA, the dihedral angles between the central benzene ring and the pendant tolyl and carbamothioylhydrazono groups are 71.12 (9) and 5.95 (8)°, respectively. The corresponding angles in moleculeBare 50.56 (12) and 26.43 (11)°, respectively. Both molecules feature an intramolecular N—H...N hydrogen bond, which closes anS(5) ring. In the crystal, molecules are linked by N—H...O, N—H...S and C—H...O hydrogen bonds, generating a three-dimensional network.

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