scholarly journals Crystalline Forms of Trazodone Dihydrates

Molecules ◽  
2021 ◽  
Vol 26 (17) ◽  
pp. 5361
Author(s):  
M. John Plater ◽  
William T. A. Harrison
Keyword(s):  
Triazole Ring ◽  
Water Molecules ◽  
Single Crystal Diffraction ◽  
Hydrogen Bond Acceptor ◽  
Hirshfeld Surfaces ◽  
Acceptor Atom ◽  
Crystalline Forms ◽  
Van Der Waals Radii ◽  
Similar Conformation ◽  
Strong Dipole

In this study, treatment of anhydrous trazodone powder with ammonium carbamate in warm water crystallised two new polymorphs or dihydrates of trazodone after 5 h, whose structures were determined by X-ray single crystal diffraction. Each dihydrate contains infinite zigzag hydrogen-bonded chains of water molecules, which are stabilised by the N4 acceptor atom of the piperazine ring and the pendant carbonyl O1 atom of the triazole ring, as well as other water molecules. The strong dipole moment expected for the O1 atom makes it a good hydrogen bond acceptor for stabilising the chains of water molecules. Each molecule of trazodone has a similar conformation in both hydrates, except for the propyl chains, which adopt different conformations: anti-gauche in the β hydrate (triazole N-C-C-C and C-C-C-piperazine N) and anti-anti in the γ hydrate. Both piperazine rings adopt chair conformations, and the exocyclic N-C bonds are in equatorial orientations. The Hirshfeld surfaces and two-dimensional fingerprint plots for the polymorphs were calculated using CrystalExplorer17, which indicated contacts significantly shorter than the sum of the van der Waals radii in the vicinity of the piperazine N4 and triazole O1 atoms corresponding to the strong hydrogen bonds accepted by these atoms.

scholarly journals Double Palindrome Water Chain in Cu(II) Theophylline Complex. Synthesis, Characterization, Biological Activity of Cu(II), Zn(II) Complexes with Theophylline

Crystals ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 97 ◽  
Author(s):  
Michał Gacki ◽  
Karolina Kafarska ◽  
Anna Pietrzak ◽  
Izabela Korona-Głowniak ◽  
Wojciech M. Wolf
Keyword(s):  
Crystal Packing ◽  
Radical Scavenging ◽  
Absorption Spectrometry ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Flame Atomic Absorption ◽  
Hirshfeld Surfaces ◽  
Water Chain ◽  
Radical Scavenging Ability ◽  
Coordinated Water

Two metal complexes of theophylline were synthesized. Namely, 1 with the formula [Cu(theop)2(H2O)3]·2H2O and 2, [Zn(theop)2]∙H2O (where: theop = theophylline ion). Their properties were thoroughly investigated by the elemental analysis (EA), flame atomic absorption spectrometry (FAAS), Fourier-transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TGA) that were augmented by antimicrobial and antioxidant analyses. Their radical scavenging ability (RSA) is notably higher than that of a pure theophylline itself. Similarly to theophylline complexes already studied by us 3, [Mn(theop)2(H2O)4] 4, [Co(theop)2(H2O)4] and 5, [Ni(theop)2(H2O)4] title compounds are inactive against Gram-negative bacteria, but they show moderate or mild activity against Gram-positive rods. The low temperature, single crystal X-ray diffraction technique determines the crystal structure of 1. Its supramolecular crystal topology is affected by the unique, double palindrome water chain that formed by two conserved and a sole coordinated water molecules. Crystal packing arrangements were characterized by fingerprint plots that were derived from the Hirshfeld surfaces (HS), as calculated for all structures in the series 1, 3, 4, 5.

Crystal Structure of Na(I) Complex with 1,5-Naphthalenedisulfonate

2013 ◽  
Vol 830 ◽  
pp. 185-188
Author(s):  
Li Hua Wang ◽  
Zhi Xiang Ji
Keyword(s):  
Crystal Structure ◽  
Chain Structure ◽  
Water Molecules ◽  
Local Geometry ◽  
Dimensional Chain ◽  
Single Crystal Diffraction ◽  
One Dimensional ◽  
X Ray ◽  
Octahedral Environment ◽  
Distorted Octahedral

A new Na (I) complex, [Na (H2O)5(DMF)]·(L) (L=1,5-naphthalenedisulfonate) has been obtained in the CH3CH2OH and a little DMF solution. The complex was characterized by X-ray single crystal diffraction analysis. The results showed that the local geometry around central Na (I) ion can be described a distorted octahedral environment which connected by five water molecules and one DMF molecule. The complex formed one dimensional chain structure through intramolecule and intermolecule hydrogen bonds and π-π stacking.

scholarly journals Synthesis, structural chemistry and antimicrobial activity of −(−) borneol derivative

2010 ◽  
Vol 8 (5) ◽  
pp. 1127-1133 ◽  
Author(s):  
Khalid Al-Farhan ◽  
Ismail Warad ◽  
Saud Al-Resayes ◽  
Moustafa Fouda ◽  
Mohamed Ghazzali
Keyword(s):  
Escherichia Coli ◽  
Antimicrobial Activity ◽  
Hydrogen Bonding ◽  
Reference Material ◽  
High Sensitivity ◽  
Structural Determinants ◽  
Single Crystal Diffraction ◽  
Methane Sulfonate ◽  
X Ray ◽  
Hirshfeld Surfaces

AbstractBorneol is a monoterpene that is a part of traditional Chinese and Japanese medicine. (−) borneol reacted with methanesulfonyl chloride in THF/pyridine to afford the new 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methane sulfonate derivative in excellent yield. The product is characterized by H1NMR, C13NMR, mass spectroscopy as well as elemental analysis and its structure was identified by X-ray single crystal diffraction. The packing of 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methanesulfonate exhibits the non-classical C-H···O hydrogen bonding in C(4) and R22(8) chain and ring motifs as structural determinants. This was also confirmed by the analysis of Hirshfeld surfaces. The 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methane sulfonate antimicrobial activity was tested and compared with its parent (−) borneol against three different pathogens. Particularly, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methane sulfonate showed high sensitivity, compared to Chloramphenicol reference material, against Escherichia coli.

Two cadmium(II) fluorous coordination compounds tuned by different bipyridines

2017 ◽  
Vol 73 (5) ◽  
pp. 424-429 ◽  
Author(s):  
Ya-Jie Kong ◽  
Peng Li ◽  
Li-Juan Han ◽  
Lu-Tong Fan ◽  
Peng-Peng Li ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Coordination Compounds ◽  
Linear Chain ◽  
Three Dimensional ◽  
Chain Structure ◽  
Water Molecules ◽  
Hydrogen Bond Acceptor ◽  
Small Surface ◽  
One Dimensional ◽  
Coordinated Water

Fluorine is the most electronegative element and can be used as an excellent hydrogen-bond acceptor. Fluorous coordination compounds exhibit several advantageous properties, such as enhanced high thermal and oxidative stability, low polarity, weak intermolecular interactions and a small surface tension compared to hydrocarbons. C—H...F—C interactions, although weak, play a significant role in regulating the arrangement of the organic molecules in the crystalline state and stabilizing the secondary structure. Two cadmium(II) fluorous coordination compounds formed from 2,2′-bipyridine, 4,4′-bipyridine and pentafluorobenzoate ligands, namely catena-poly[[aqua(2,2′-bipyridine-κ2 N,N′)(2,3,4,5,6-pentafluorobenzoato-κO)cadmium(II)]-μ-2,3,4,5,6-pentafluorobenzoato-κ2 O:O′], [Cd(C7F5O2)2(C10H8N2)(H2O)] n , (1), and catena-poly[[diaquabis(2,3,4,5,6-pentafluorobenzoato-κO)cadmium(II)]-μ-4,4′-bipyridine-κ2 N:N′], [Cd(C7F5O2)2(C10H8N2)(H2O)2] n , (2), have been synthesized solvothermally and structurally characterized. Compound (1) shows a one-dimensional chain structure composed of Cd—O coordination bonds and is stabilized by π–π stacking and O—H...O hydrogen-bond interactions. Compound (2) displays a one-dimensional linear chain structure formed by Cd—N coordination interactions involving the 4,4′-bipyridine ligand. Adjacent one-dimensional chains are extended into two-dimensional sheets by O—H...O hydrogen bonds between the coordinated water molecules and adjacent carboxylate groups. Moreover, the chains are further linked by C—H...F—C interactions to afford a three-dimensional network. In both structures, hydrogen bonding involving the coordinated water molecules is a primary driving force in the formation of the supramolecular structures.

Protonation site and hydrogen bonding in anhydrous and hydrated crystalline forms of doxazosin mesylate from powder data

2003 ◽  
Vol 59 (6) ◽  
pp. 787-793 ◽  
Author(s):  
Vladimir V. Chernyshev ◽  
Denis Machon ◽  
Andrew N. Fitch ◽  
Sergei A. Zaitsev ◽  
Alexandr V. Yatsenko ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Water Molecules ◽  
Protonation Site ◽  
X Ray ◽  
Space Groups ◽  
Solvent Water ◽  
Doxazosin Mesylate ◽  
Crystalline Forms ◽  
Solid State Structures

The three-dimensional solid-state structures of two modifications of doxazosin mesylate C23H26N5O_5^+·CH3SO_3^-, 4-amino-2-[4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl]-6,7-dimethoxyquinazoline methanesulfonate, a commonly used antihypertensive agent, have been determined by synchrotron X-ray powder diffraction. An anhydrous form (A) and a dihydrate form (d G) crystallize in monoclinic space groups. In both forms the doxazosin molecule is protonated at the N1 atom of the quinazoline bicycle. The N1 atom, and the amino H atoms and O atoms of the mesylate moieties are involved in three-dimensional hydrogen-bonding networks, while solvent water molecules and carboxamide O atoms are also incorporated in a hydrogen-bonding network in d G.

scholarly journals Diaquabis[5-(pyrazin-2-yl-κN1)-3-(pyridin-3-yl)-1,2,4-triazolido-κN1]zinc

2014 ◽  
Vol 70 (4) ◽  
pp. m116-m116
Author(s):  
Ye-Nan Wang ◽  
Wen-Wen Dong
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Octahedral Geometry ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Supramolecular Architecture ◽  
Inversion Center ◽  
Aromatic Rings ◽  
Anionic Ligand

In the title compound, [Zn(C11H7N6)2(H2O)2], the ZnIIcation, located on an inversion center, isN,N′-chelated by two 5-(pyrazin-2-yl)-3-(pyridin-3-yl)-1,2,4-triazolide anions and is further coordinated by two water molecules in a distorted N4O2octahedral geometry. In the anionic ligand, the pyrazine and pyridine rings are twisted with respect to the central triazole ring by 5.77 (10) and 11.54 (10)°, respectively. In the crystal, classical O—H...N and weak C—H...O hydrogen bonds and π–π stacking interactions between aromatic rings [the centroid–centroid distances between triazole and pyrazine rings, and between triazole and pyridine rings are 3.623 (2) and 3.852 (2) Å, respectively] connect the molecules into a three-dimensional supramolecular architecture.

scholarly journals [rac-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis

2021 ◽  
Vol 77 (12) ◽  
Author(s):  
Sabina Yasmin ◽  
Saswata Rabi ◽  
Avijit Chakraborty ◽  
Huey Chong Kwong ◽  
Edward R. T. Tiekink ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Complex Salt ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
Coordination Geometry ◽  
Asymmetric Unit ◽  
Hirshfeld Surfaces ◽  
The Individual ◽  
Water Hydrogen

The title CuII macrocyclic complex salt tetrahydrate, [Cu(C22H46N6O2)](C2H3O2)2·4H2O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N4O2) tetragonally distorted coordination geometry; the N atoms are derived from the macrocycle and the O atoms from weakly associated [3.2048 (15) Å] acetate anions. Further stability to the three-ion aggregate is provided by intramolecular amine-N—H...O(carboxylate) hydrogen bonds. Hydrogen bonding is also prominent in the molecular packing with amide-N—H...O(amide) interactions, leading to eight-membered {...HNCO}2 synthons, amide-N—H...O(water), water-O—H...O(carboxylate) and water-O—H...O(water) hydrogen bonds featuring within the three-dimensional architecture. The calculated Hirshfeld surfaces for the individual components of the asymmetric unit differentiate the water molecules owing to their distinctive supramolecular association. For each of the anion and cation, H...H contacts predominate (50.7 and 65.2%, respectively) followed by H...O/O...H contacts (44.5 and 29.9%, respectively).

scholarly journals Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate

2015 ◽  
Vol 71 (12) ◽  
pp. o945-o946 ◽  
Author(s):  
Simone Haslinger ◽  
Gerhard Laus ◽  
Klaus Wurst ◽  
Herwig Schottenberger
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Organic Molecules ◽  
Triazole Ring ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Compound C ◽  
Phenyl Rings

The title compound, C12H11N5·2H2O, which crystallizes as a dihydrate, was obtained by CuI-catalysed azide–alkyne cycloaddition from 2-azido-1-methylimidazole and phenylethyne. The dihedral angles between the central triazole ring (r.m.s. deviation = 0.004 Å) and the pendant imidazole (r.m.s. deviation = 0.006 Å) and phenyl rings are 12.3 (2) and 2.54 (19)°, respectively. In the crystal, the water molecules are connected into [010] chains by O—H...O hydrogen bonds, while O—H...N hydrogen bonds connect the water molecules to the organic molecules, generating corrugated (100) sheets.

From a binary salt to salt co-crystals of antibacterial agent lomefloxacin with improved solubility and bioavailability

2015 ◽  
Vol 71 (4) ◽  
pp. 437-446 ◽  
Author(s):  
Zhi-Hui Zhang ◽  
Qi Zhang ◽  
Qing-Qing Zhang ◽  
Chen Chen ◽  
Ming-Yang He ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Barbituric Acid ◽  
Isophthalic Acid ◽  
Water Molecules ◽  
Structural Comparison ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Enhanced Solubility ◽  
Hydrogen Bonding Networks ◽  
Pharmaceutical Agents

The cocrystallization of lomefloxacin (Lf) with barbituric acid (HBA) and/or isophthalic acid (H2ip) leads to novel binary and ternary saltsviahydrogen-bonding recognition. X-ray single-crystal diffraction analyses show that zwitterionic lomefloxacin can adjust itself to fulfill a different supramolecular array in either binary salts or ternary salt co-crystals, formulated as [HLf]·[Hip]·H2O (1), [HLf]·[BA]·[HBA]·H2O (2) and [HLf]·[BA]·[H2ip]·CH3OH·H2O (3). These pharmaceutical agents present uniform charge-assisted hydrogen-bonding networks between HLf cations and acidic coformers with the lattice capturing water molecules. Structural comparison of (2) and (3) indicated that a delicate balance of geometries and hydrogen-bonding partners is required for stacking to favor the formation of ternary salt co-crystals. Cocrystallization was able to overcome the water insolubility of lomefloxacin. Both the salt co-crystals display enhanced solubility and better pharmaceutical applicability.

scholarly journals Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1.5

2016 ◽  
Vol 72 (7) ◽  
pp. 943-946 ◽  
Author(s):  
Alagappa Rammohan ◽  
Amy A. Sarjeant ◽  
James A. Kaduk
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Single Crystal Diffraction ◽  
Coordination Polyhedra ◽  
X Ray ◽  
Carboxylic Acid Groups ◽  
Sodium Cations ◽  
Disodium Hydrogen Citrate

The crystal structure of disodium hydrogen citrate sesquihydrate, 2Na2+·C6H6O72−·1.5H2O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques. The asymmetric unit contains two independent hydrogen citrate anions, four sodium cations and three water molecules. The coordination polyhedra of the cations (three with a coordination number of six, one with seven) share edges to form isolated 8-rings. The un-ionized terminal carboxylic acid groups form very strong hydrogen bonds to non-coordinating O atoms, with O...O distances of 2.46 Å.

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