scholarly journals Crystal structures and hydrogen bonding in the proton-transfer salts of nicotine with 3,5-dinitrosalicylic acid and 5-sulfosalicylic acid

2014 ◽  
Vol 70 (11) ◽  
pp. 430-434 ◽  
Author(s):  
Graham Smith ◽  
Urs D. Wermuth
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Sulfosalicylic Acid ◽  
Three Dimensional Structure ◽  
Hydrogen Bonding Interactions ◽  
Benzene Rings ◽  
Ring Centroid

The structures of the 1:1 anhydrous salts of nicotine (NIC) with 3,5-dinitrosalicylic acid (DNSA) and 5-sulfosalicylic acid (5-SSA), namely (1R,2S)-1-methyl-2-(pyridin-3-yl)-1H-pyrrolidin-1-ium 2-carboxy-4,6-dinitrophenolate, C10H15N2+·C7H3N2O7−, (I), and (1R,2S)-1-methyl-2-(pyridin-3-yl)-1H-pyrrolidin-1-ium 3-carboxy-4-hydroxybenzenesulfonate, C10H15N2+·C7H5O6S−, (II), are reported. The asymmetric units of both (I) and (II) comprise two independent nicotinium cations (CandD) and either two DNSA or two 5-SSA anions (AandB), respectively. One of the DNSA anions shows a 25% rotational disorder in the benzene ring system. In the crystal of (I), inter-unit pyrrolidinium N—H...Npyridinehydrogen bonds generate zigzag NIC cation chains which extend alonga, while the DNSA anions are not involved in any formal inter-species hydrogen bonding but instead form π–π-associated stacks which are parallel to the NIC cation chains alonga[ring-centroid separation = 3.857 (2) Å]. Weak C—H...O interactions between chain substructures give an overall three-dimensional structure. In the crystal of (II),AandBanions form independent zigzag chains withCandDcations, respectively, through carboxylic acid O—H...Npyridinehydrogen bonds. These chains, which extend alongb, are pseudocentrosymmetrically related and give π–π interactions between the benzene rings of anionsAandBand the pyridine rings of the NIC cationsCandD, respectively [ring centroid separations = 3.6422 (19) and 3.7117 (19) Å]. Also present are weak C—H...O hydrogen-bonding interactions between the chains, giving an overall three-dimensional structure.

scholarly journals 8-Hydroxy-3,4-bis(4-methoxyphenyl)-1H-isochromen-1-one

IUCrData ◽  
2017 ◽  
Vol 2 (4) ◽  
Author(s):  
Sivakalai Mayakrishnan ◽  
Y. Arun ◽  
Narayanan Uma Maheswari
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
The Mean

In the title compound, C23H18O5, the two methoxy-substituted benzene rings are inclined to one another by 67.0 (2)° and to the mean plane of the 1H-isochromene ring system by 67.21 (16) and 27.61 (17)°. There is an intramolecular C—H...π interaction present involving the two 4-methoxyphenyl rings. In the crystal, molecules are linked by O—H...O hydrogen bonds, forming chains propagating along the [301] direction. The chains are linked by a number of C—H...π interactions, forming a three-dimensional structure.

scholarly journals 5-Bromo-1-methylindoline-2,3-dione

IUCrData ◽  
2016 ◽  
Vol 1 (5) ◽  
Author(s):  
Yassine Kharbach ◽  
Amal Haoudi ◽  
Frédéric Capet ◽  
Ahmed Mazzah ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
The Mean

In the title compound, C9H6BrNO2, the indoline ring system, the two ketone O atoms and the Br atom are nearly coplanar, with the largest deviation from the mean plane being −0.1025 (4) Å. In the crystal, molecules are linked by two weak C—H...O hydrogen bonds and π–π interactions [inter-centroid distance = 3.510 (2) Å], forming a three-dimensional structure.

scholarly journals Crystal structure of (1R,5S)-endo-(8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl)ammonium aquatrichloridonitratocopper(II)

2017 ◽  
Vol 73 (11) ◽  
pp. 1712-1715 ◽  
Author(s):  
Sergey N. Britvin ◽  
Andrey M. Rumyantsev
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Simple Method ◽  
Three Dimensional Structure ◽  
Hydrogen Bonding Interactions ◽  
Selective Crystallization ◽  
Anionic Cluster

The structure of a salt of diprotonatedendo-3-aminotropane crystallized with a copper(II) anionic cluster is reported,viz.(C8H18N2)[CuCl3(NO3)(H2O)]. Neither ion in the salt has been structurally characterized previously. In the crystal, the ions pack together to form a three-dimensional structure held together by a network of intermolecular N—H...O, O—H...Cl and N—H...Cl hydrogen-bonding interactions. Selective crystallization of the title compound can be considered as a simple method for the separation of theexoandendoisomers of 3-aminotropane.

scholarly journals Methyl (1-benzamido-2-methoxy-2-oxoethyl)tryptophanate

IUCrData ◽  
2017 ◽  
Vol 2 (10) ◽  
Author(s):  
Oumaima Karai ◽  
Younas Aouine ◽  
Hassane Faraj ◽  
Anouar Alami ◽  
Abdelilah El Hallaoui ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Indole Ring ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Title Molecule

The title molecule, C22H23N3O2, is U-shaped, with a dihedral angle of 80.76 (9)° between the indole ring system and the phenyl ring. In the crystal, N—H...O hydrogen bonds combine with N—H...π and C—H...π interactions to generate a three-dimensional structure.

scholarly journals Crystal structure of bis[bis(4-azaniumylphenyl) sulfone] tetranitrate monohydrate

2017 ◽  
Vol 73 (11) ◽  
pp. 1721-1725 ◽  
Author(s):  
Amani Hind Benahsene ◽  
Lamia Bendjeddou ◽  
Hocine Merazig
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Supramolecular Network ◽  
Nitrate Salt ◽  
Hydrogen Bonding Interactions ◽  
Benzene Rings ◽  
Ring Centroid

In the title compound, the hydrated tetra(nitrate) salt of dapsone (4,4′-diaminodiphenylsulfone), 2C12H14N2O2S2+·4NO3−·H2O {alternative name: bis[bis(4,4′-diazaniumylphenyl) sulfone] tetranitrate monohydrate}, the cations are conformationally similar, with comparable dihedral angles between the two benzene rings in each of 70.03 (18) and 69.69 (19)°. In the crystal, mixed cation–anion–water molecule layers lying parallel to the (001) plane are formed through N—H...O, O—H...O and C—H...O hydrogen-bonding interactions and these layers are further extended into an overall three-dimensional supramolecular network structure. Inter-ring π–π interactions are also present [minimum ring centroid separation = 3.693 (3) Å].

scholarly journals Crystal structure of a nucleoside model for the interstrand cross-link formed by the reaction of 2′-deoxyguanosine and an abasic site in duplex DNA

2016 ◽  
Vol 72 (5) ◽  
pp. 624-627 ◽  
Author(s):  
Michael J. Catalano ◽  
Kasi Viswanatharaju Ruddraraju ◽  
Charles L. Barnes ◽  
Kent S. Gates
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Abasic Site ◽  
Cross Link ◽  
Hydrogen Bonding Interactions ◽  
Independent Molecules

The title compound, 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-{[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)tetrahydrofuran-2-yl]amino}-1H-purin-6(9H)-one, C17H25N5O7, crystallizes with two independent molecules (AandB) in the asymmetric unit. In the crystal, the guanosine moieties of moleculesAandBare linked by N—H...N and O—H...N hydrogen-bonding interactions, forming ribbons which are stacked to form columns along [100]. These columns are then linked by O—H...O hydrogen bonds between the ribose moieties and numerous C—H...O interactions to complete the three-dimensional structure.

scholarly journals 1-(Prop-2-ynyl)indoline-2,3-dione

2014 ◽  
Vol 70 (3) ◽  
pp. o360-o360 ◽  
Author(s):  
Fatima-Zahrae Qachchachi ◽  
Fouad Ouazzani Chahdi ◽  
Houria Misbahi ◽  
Michael Bodensteiner ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Acta Cryst ◽  
Compound C ◽  
Benzene Rings ◽  
Fused Ring ◽  
The Mean ◽  
Fused Ring System

The structure of the title compound, C11H7NO2, is isotypic to that of its homologue, 1-octylindoline-2,3-dione [Qachchachiet al.(2013).Acta Cryst.E69, o1801]. The indoline ring and the two carbonyl O atoms are approximately coplanar, the largest deviation from the mean plane being 0.021 (1) Å for one of the O atoms. The mean plane through the fused ring system is nearly perpendicular to the propynyl group, as indicated by the N—C—C—C torsion angle of 77.9 (1)°. In the crystal, molecules are linked by C—H...O hydrogen bonds and π–π interactions between benzene rings [intercentroid distance = 3.5630 (10) 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 2-(3-Methylphenyl)-1,2-benzoselenazol-3(2H)-one

IUCrData ◽  
2017 ◽  
Vol 2 (4) ◽  
Author(s):  
Liyun Wang ◽  
Ying Xu ◽  
Zhiqiang Guo ◽  
Xuehong Wei
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Three Dimensional Structure ◽  
Axis Direction ◽  
Π Interactions

In the title ebselen derivative, C14H11NOSe, the nine-membered benzisoselenazolyl ring system is approximately planar (r.m.s. deviation = 0.021 Å). The dihedral angle between its mean plane and that of the 3-methylphenyl ring is 5.37 (11)°. The five-membered isoselenazolyl ring is severely strained at the Se atom: Se—N = 1.889 (2) Å, Se—Car= 1.882 (3) Å and N—Se—Car= 83.30 (10)°. In the crystal, molecules are linked by C—H...O hydrogen bonds and short intermolecular Se...O contacts of 2.6917 (19) Å, forming chains along thec-axis direction. Neighbouring molecules are linked by offset π–π interactions [intercentroid distance = 3.535 (2) Å]. The chains are also linked by C—H...π interactions, forming a three-dimensional structure.

Three-dimensional hydrogen-bonded assembly in 2,2′-disulfanylidene-5,5′-biimidazolidinylidene-4,4′-dione–dimethylformamide–water (3/2/4)

2013 ◽  
Vol 69 (12) ◽  
pp. 1545-1548 ◽  
Author(s):  
De-Hong Wu
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Two Dimensional ◽  
Hydrogen Bonding Interactions ◽  
Graph Set ◽  
Ribbon Structures ◽  
Hydrogen Bonded

The title compound, 3C6H4N4O2S2·2C3H7NO·4H2O, comprises three 2,2′-disulfanylidene-5,5′-biimidazolidinylidene-4,4′-dione molecules, two dimethylformamide molecules and four water molecules arranged around a crystallographic inversion centre. The non-H atoms within the 5,5′-biimidazolidinylidene molecule are coplanar and these molecules aggregate through N—H...S hydrogen-bonding interactions with cyclic motifs [graph setR22(8)], giving two-dimensional ribbon structures which are close to being parallel. The two independent water molecules associate to form centrosymmetric cyclic hydrogen-bonded (H2O)4tetrameric units [graph setR44(8)]. The ribbon structures extend along theaaxis and are linked through the water tetramers and the dimethylformamide molecules by a combination of two- and three-centre hydrogen bonds, giving an overall three-dimensional structure.

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