scholarly journals The crystal structure of the triclinic polymorph of 1,4-bis([2,2′:6′,2′′-terpyridin]-4′-yl)benzene

2019 ◽  
Vol 75 (12) ◽  
pp. 1947-1951
Author(s):  
Alexander E. Sedykh ◽  
Dirk G. Kurth ◽  
Klaus Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Lewis Acid ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Acta Cryst

The title triclinic polymorph (Form I) of 1,4-bis([2,2′:6′,2′′-terpyridin]-4′-yl)benzene, C36H24N6, was formed in the presence of the Lewis acid yttrium trichloride in an attempt to obtain a coordination compound. The crystal structure of the orthorhombic polymorph (Form II), has been described previously [Fernandes et al. (2010). Acta Cryst. E66, o3241–o3242]. The asymmetric unit of Form I consists of half a molecule, the whole molecule being generated by inversion symmetry with the central benzene ring being located about a crystallographic centre of symmetry. The side pyridine rings of the 2,2′:6′,2′′-terpyridine (terpy) unit are rotated slightly with respect to the central pyridine ring, with dihedral angles of 8.91 (8) and 10.41 (8)°. Opposite central pyridine rings are coplanar by symmetry, and the angle between them and the central benzene ring is 49.98 (8)°. The N atoms of the pyridine rings inside the terpy entities, N...N...N, lie in trans–trans positions. In the crystal, molecules are linked by C—H...π and offset π–π interactions [intercentroid distances are 3.6421 (16) and 3.7813 (16) Å], forming a three-dimensional structure.

scholarly journals Crystal structure of bis[4-(dimethylamino)pyridinium] bis(2-nitrobenzoate) trihydrate

2014 ◽  
Vol 70 (10) ◽  
pp. 221-223 ◽  
Author(s):  
N. Sivakumar ◽  
S. Muralidharan ◽  
G. Chakkaravarthi ◽  
D. Velmurugan ◽  
G. Anbalagan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Benzene Rings

The title salt, 2C7H11N2+·2C7H4NO4−·3H2O, crystallized with two anions and two cations in the asymmetric unit, together with three water molecules. Both 4-dimethylaminopyridinium cations are protonated at their pyridine N atoms with the plane of the N(CH3)2hetero atoms inclined to the pyridine ring by 4.5 (2) and 1.4 (2)°. In the 2-nitrobenzoate anions, the carboxyl and nitro groups are inclined to their respective benzene rings by 77.1 (3) and 20.0 (3)°, and 75.8 (2) and 20.9 (3)°. In the crystal, the anions are linkedviaO—H...O hydrogen bonds involving the water molecules, forming chains along [100]. The cations are linked to these chains by N—H...O hydrogen bonds. The chains are linkedviaC—H...O hydrogen bonds and C—H...π and π–π interactions [inter-centroid distances range from 3.617 (1) to 3.851 (1) Å], forming a three-dimensional structure.

scholarly journals Crystal structure of 4,4′-[(1,3,5,7-tetraoxo-1,3,3a,4,4a,5,7,7a,8,8a-decahydro-4,8-ethenopyrrolo[3,4-f]isoindole-2,6-diyl)bis(methylene)]bis(pyridin-1-ium) dinitrate

2015 ◽  
Vol 71 (12) ◽  
pp. o986-o987
Author(s):  
Zhimin Liu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Nitrate Anion ◽  
Three Dimensional Structure

In the title salt, C24H22N4O42+·2NO3−, the cation is U-shaped with the two isoindole dione rings inclined to one another by 60.41 (13)°, while the two outer pyridine rings are inclined to one another by 2.77 (12)°. The dihedral angles between the pyridine ring and the adjacent isoindole dione ring are 71.82 (12) and 86.44 (13)°. In the crystal, each nitrate anion is linked to a protonated pyridine ring by N—H...O hydrogen bonds. These units are linked by a series of C—H...O hydrogen bonds, forming a three-dimensional structure.

scholarly journals Crystal structure ofN-[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]acetamide hemihydrate

2015 ◽  
Vol 71 (3) ◽  
pp. o171-o172
Author(s):  
Mehmet Akkurt ◽  
Kyle S. Knight ◽  
Shaaban K. Mohamed ◽  
Bahgat R. M. Hussein ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Interplanar Distance ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules

The title compound, C9H10N4OS·0.5H2O, crystallizes with two independent molecules (AandB) in the asymmetric unit, together with a water molecule of crystallization. The acetamide moiety, which has an extended conformation, is inclined to the pyridine ring by 7.95 (16)° in moleculeAand by 1.77 (16)° in moleculeB. In the crystal, theAandBmolecules are linked by two N—H...Ocarbonylhydrogen bonds, forming a dimer. The dimers are linkedviaN—H...N hydrogen bonds, forming ribbons that are linked by N—H...Owaterhydrogen bonds to form sheets parallel to (110). The sheets are linked by O—H...N hydrogen bonds, forming slabs, and between the slabs there are weak slipped parallel π–π interactions [inter-centroid distance = 3.734 (2) Å, interplanar distance = 3.3505 (11) Å and slippage = 1.648 Å], forming a three-dimensional structure.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyridin-2-ylmethyl)benzamide

2019 ◽  
Vol 75 (10) ◽  
pp. 1515-1518
Author(s):  
G. Artheswari ◽  
V. Maheshwaran ◽  
N. Gautham
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Dimensional Structure ◽  
Side Chain ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

The title compound, C18H18F2N2O3, crystallizes with two independent molecules (A and B) in the asymmetric unit. They differ essentially in the orientation of the pyridine ring with respect to the benzene ring; these two rings are inclined to each other by 53.3 (2)° in molecule A and by 72.9 (2)° in molecule B. The 3-(cyclopropylmethoxy) side chain has an extended conformation in both molecules. The two molecules are linked by a pair of C—H...O hydrogen bonds and two C—H...π interactions, forming an A–B unit. In the crystal, this unit is linked by N—H...O hydrogen bonds, forming a zigzag –A–B–A–B– chain along [001]. The chains are linked by C—H...N and C—H...F hydrogen bonds to form layers parallel to the ac plane. Finally, the layers are linked by a third C—H...π interaction, forming a three-dimensional structure. The major contributions to the Hirshfeld surface are those due to H...H contacts (39.7%), followed by F...H/H...F contacts (19.2%).

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.

Crystal structure and pseudosymmetry analysis of the triclinic prodrug cloxazolam (Z′ = 4)

2019 ◽  
Vol 75 (7) ◽  
pp. 851-858 ◽  
Author(s):  
María Soledad Garraza ◽  
María Emilia Gimenez ◽  
Daniel Roberto Vega ◽  
Ricardo Baggio
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Local Property ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Group Setting ◽  
Acta Cryst ◽  
Triclinic Space Group ◽  
Space Group ◽  
Independent Molecules

The prodrug cloxazolam [systematic name: 13-chloro-2-(2-chlorophenyl)-3-oxa-6,9-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-one], C17H14Cl2N2O2, crystallizes in the triclinic space group P\overline{1}, with four chemically identical independent molecules in the asymmetric unit. However, in order to facilitate the analysis of the striking pseudosymmetry relating the four independent molecules, the structure has been analysed and reported in the nonconventional centred B\overline{1} space-group setting. Pseudosymmetry is an eminently local property, valid only in the realm of the unit-cell boundary and not propagating to the whole crystal structure. It has been analyzed using the MP procedure described in the preceding article [Baggio (2019). Acta Cryst. C75, 837–850]. The molecules consist of a rigid core made up of three rings (five-, six- and seven-membered) and an extra six-membered ring joined to the latter group by a single C—C bond, together with a clamping intramolecular C—H...O interaction preventing free rotation and providing additional rigidity. The four molecules in the asymmetric unit pair into dimers with almost exact twofold pseudosymmetry, further linked into (001) slabs as the building bricks of the structure. Interpenetration of slabs finally leads to a three-dimensional structure of unusual compactness for an organic structure, with a Kitaigorodskii packing index of ca 0.71.

scholarly journals Crystal structure of dichlorido(2,2′:6′,2′′-terpyridine-κ3N,N′,N′′)zinc: a redetermination

2014 ◽  
Vol 70 (11) ◽  
pp. m382-m383 ◽  
Author(s):  
Cheng-Cheng Kong ◽  
Jia-Zheng Zhou ◽  
Jian-Hua Yu ◽  
Sheng-Li Li
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Photographic Film ◽  
Dihedral Angles ◽  
Acta Cryst ◽  
Centroid Distance ◽  
Anisotropic Displacement Parameters ◽  
Title Molecule ◽  
Cl Atoms

The crystal structure of the title compound, [ZnCl2(C15H11N3)], was redetermined based on modern CCD data. In comparison with the previous determination from photographic film data [Corbridge & Cox (1956).J. Chem. Soc.159, 594–603; Einstein & Penfold (1966).Acta Cryst.20, 924–926], all non-H atoms were refined with anisotropic displacement parameters, leading to a much higher precision in terms of bond lengths and angles [e.g.Zn—Cl = 2.2684 (8) and 2.2883 (11) compared to 2.25 (1) and 2.27 (1) Å]. In the title molecule, the ZnIIatom is five-coordinated in a distorted square-pyramidal mode by two Cl atoms and by the three N atoms from the 2,2′:6′,2′′-terpyridine ligand. The latter is not planar and shows dihedral angles between the least-squares planes of the central pyridine ring and the terminal rings of 3.18 (8) and 6.36 (9)°. The molecules in the crystal structure pack with π–π interactions [centroid–centroid distance = 3.655 (2) Å] between pyridine rings of neighbouring terpyridine moieties. These, together with intermolecular C—H...Cl interactions, stablize the three-dimensional structure.

scholarly journals Crystal structure of a new monoclinic polymorph ofN-(4-methylphenyl)-3-nitropyridin-2-amine

2014 ◽  
Vol 70 (8) ◽  
pp. 58-61
Author(s):  
Aina Mardia Akhmad Aznan ◽  
Zanariah Abdullah ◽  
Vannajan Sanghiran Lee ◽  
Edward R. T. Tiekink
Keyword(s):  
Three Dimensional ◽  
Basis Set ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Common Features ◽  
Compound C ◽  
B3lyp Level ◽  
The Common ◽  
Independent Molecules

The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, withZ′ = 4) of the previously reported monoclinic (P21/c, withZ′ = 2) form [Akhmad Aznanet al.(2010).Acta Cryst.E66, o2400]. Four independent molecules comprise the asymmetric unit, which have the common features of asyndisposition of the pyridine N atom and the toluene ring, and an intramolecular amine–nitro N—H...O hydrogen bond. The differences between molecules relate to the dihedral angles between the rings which range from 2.92 (19) to 26.24 (19)°. The geometry-optimized structure [B3LYP level of theory and 6–311 g+(d,p) basis set] has the same features except that the entire molecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C—H...O, C—H...π, nitro-N—O...π and π–π interactions [inter-centroid distances = 3.649 (2)–3.916 (2) Å].

scholarly journals Crystal structure of 2-benzylamino-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2014 ◽  
Vol 70 (12) ◽  
pp. 525-527 ◽  
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
S. Maharani ◽  
R. Ranjith Kumar ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Crystal Structure ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Dimensional Structure ◽  
Compound C ◽  
Centroid Distance ◽  
Steric Crowding ◽  
Benzene Rings ◽  
Group A

The title compound, C25H25N3O, comprises a 2-aminopyridine ring fused with a cycloheptane ring, which adopts a chair conformation. The central pyridine ring (r.m.s. deviation = 0.013 Å) carries three substituents,viz.a benzylamino group, a methoxyphenyl ring and a carbonitrile group. The N atom of the carbonitrile group is significantly displaced [by 0.2247 (1) Å] from the plane of the pyridine ring, probably due to steric crowding involving the adjacent substituents. The phenyl and benzene rings are inclined to one another by 58.91 (7)° and to the pyridine ring by 76.68 (7) and 49.80 (6)°, respectively. In the crystal, inversion dimers linked by pairs of N—H...Nnitrilehydrogen bonds generateR22(14) loops. The dimers are linked by C—H...π and slipped parallel π–π interactions [centroid–centroid distance = 3.6532 (3) Å] into a three-dimensional structure.

scholarly journals Crystal structure ofN,N′-bis[2-((benzyl){[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-dichlorobenzene trisolvate

2016 ◽  
Vol 72 (10) ◽  
pp. 1503-1508
Author(s):  
Miguel Ángel Claudio-Catalán ◽  
Felipe Medrano ◽  
Hugo Tlahuext ◽  
Carolina Godoy-Alcántar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angles ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Naphthalene Ring ◽  
Π Interactions ◽  
Compound C ◽  
Ring Centroid ◽  
Supramolecular Chains

The asymmetric unit of the title compound, C56H50N6O8S2·3C6H4Cl2, contains two half-molecules of the parent,AandB, which both have crystallographic inversion symmetry, together with three 2,3-dichlorobenzene molecules of solvation. MoleculesAandBare conformationally similar, with dihedral angles between the central naphthalenediimide ring and the peripheral naphthalene and benzyl rings of 2.43 (7), 81.87 (7)° (A) and 3.95 (7), 84.88 (7)° (B), respectively. The conformations are stabilized by the presence of intramolecular π–π interactions between the naphthalene ring and the six-membered diimide ring of the central naphthalenediimide moiety, with ring centroid-to-centroid distances of 3.5795 (8) Å (A) and 3.5640 (8) Å (B). In the crystal, C—H...O hydrogen bonds link the molecules into infinite supramolecular chains along thecaxis. These chains are interconnected through C—H...π and offset π–π interactions, generating supramolecular nanotubes which are filled by 1,2-dichlorobenzene molecules.

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