CCDC 890344: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the worlds repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

Molecular and Crystal Structure of a New Polymorph Form of Furosemide

In our work on polymorph screening for furosemide, crystallization from variety of solvents and at different conditions has been performed. Crystallographic data for new furosemide polymorph are: triclinic, space group P-1, Z = 2, a = 4.910Å, b = 10.503Å, c = 13.765Å, α = 78.00º, β = 86.49º, γ = 82.11º

Multicomponent Pharmaceutical Cocrystals: Furosemide and Pentoxifylline

The design and synthesis of stable solid-state pharmaceutical cocrystals of diuretic drug furosemide and peripheral blood flow improving agent pentoxifylline have been performed during present research. Single crystals suitable for X-ray structure analysis for furosemide-pentoxifylline cocrystal, its hydrate and acetone solvate forms have been obtained. In all three crystal structures there are two intramolecular hydrogen bonds in furosemide molecules. A number of intermolecular hydrogen bonds type NH⋅⋅⋅O, OH⋅⋅⋅O and OH⋅⋅⋅N are present in all three structures, which serve to stabilize the three-dimensional architecture. The furosemide-pentoxifylline (1:1) cocrystal I crystallizes in a monoclinic system, space group P21/c and cell parameters are: a = 8.0948(2), b = 9.3747(2), c = 36.291(1), β = 93.128(2), V = 2749.89 Ǻ3, R = 6.98 %. The furosemide-pentoxifylline-water (1:1:1) cocrystal II crystallizes in a triclinic system, space group P-1 and cell parameters are: a = 8.4052(2), b = 9.4494(3), c = 19.6748(9), α = 92.649(1), β = 99.170(2), γ = 111.466(1), V = 1426.35 Ǻ3, R = 7.95 %. The water molecule participates in the stabilization of crystal structure by means of strong hydrogen bonds type OH⋅⋅⋅O between carbonyl group’s oxygen atoms O24 and O36 of pentoxifylline molecules and form chains along crystallographic axis b. The furosemide-pentoxifylline-acetone (1:1:1) cocrystal III crystallizes in a triclinic system, space group P-1 and cell parameters are: a = 9.3099(2), b = 9.5317(3), c = 19.2653(7), α = 99.733(2), β = 96.057(2), γ = 109.197(3), V = 1567.27 Ǻ3, R = 6.27 %. Moderate NH⋅⋅⋅O type hydrogen bond connects nitrogen of amino group of furosemide with oxygen of carbonyl group of acetone

CCDC 840409: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the worlds repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

New Crystalline Forms of Piroxicam

Four new crystalline forms of piroxicam have been obtained and studied by single-crystal X-ray structure analysis. These comprise an addition salt with hydrochloric acid, acetic and isobutyric acids solvates, as well as piroxicam and furosemide cocrystal acetone solvate. All these new structures contribute to the variety of already known piroxicam crystalline forms. The analysis of conformations and tautomeric forms of piroxicam molecules in different crystal forms is presented

Crystal Structure Explains Crystal Habit for the Antiviral Drug Rimantadine Hydrochloride

The crystal structure of the antiviral drug rimantadine hydrochloride, C12H22N+ Cl−, has been elucidated by a single-crystal X-ray structure analysis. The structure consists of 1-(1-adamantyl)ethanamine (rimantadinium) cations and chloride anions. The Cl− anions link the rimantadinium cations via N–H···Cl hydrogen bonds into infinite rectangular chord-like structural units with charged groups in the inner channel and aliphatic groups on the surface, and oriented along the unit cell c axis. In contrast to strong electrostatic and hydrogen bonding inner interactions the chords in the crystal are held together by weak van der Waals forces only. A two-fold symmetry axis passes through the center of the chord. By indexing of the crystal faces it has been shown that the maximal dimension of the needle-like crystals coincides with the direction of the unit cell c axis. These structural features explain the crystal habit and the anisotropy of the mechanical properties of rimantadine hydrochloride crystals observed upon slicing and cleavage

Crystal Structure of Flecainide Acetate

Flecainide is antiarrhythmic drug. The structure of flecainide acetate, N-(2-piperidylmethyl)-2,5-bis-(2,2,2-trifluoroethoxy)benzamide acetate (C17H19F6N2O3) (C2H4O2), was determined by X-ray crystallography. The compound crystallizes in a monoclinic system, space group P21/n and cell parameters: a = 5.3304 (5) Å, b = 14.2568 (6) Å, c = 28.530 (1) Å, β = 93.08(4) ˚, Z = 4, V = 2420.0 (3) Å3

Diversity of Furagin Polymorphs and Solvate Crystal Forms

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Crystal Chemical Peculiarities of 6-Aminoquinolinium bis(citrsto)borate Dihidrate Structure

6-Aminoquinolinium bis(citrato)borate dihydrate [(6 NH2C9H6NH)(C6H6O7)2B]•2H2O (I) has been synthesized for the first time. The single crystals have been obtained and the full X-ray diffraction analysis of the title compound has been carried out. The structural units of the compound I crystal are large complex bis(citrato)borate anions possessing a spiran structure, 6-aminoquinolinium cations and two molecules of crystallization water. In complex anion two citric acid molecules are bidentately coordinated to the boron atom via the O atoms of central carboxyl and α-hydroxyl groups. The complex anion has pseudosymmetry C2. In 6-aminoquinoline molecule is protonated the nitrogen atom of the heterocyclic ring. The non-hydrogen atoms in 6-aminoquinolinium cation (except the nitrogen atom of the amino group) are coplanar within the limits of  0.039(3) Å. There are eight hydrogen bonds of the O─H…O, N─H…O type in the crystals. Crystal structure obtained for compound I have been compared with the corresponding data for investigated crystalline hydrates bis(citrato)borates of 7-, 8-hydroxy- and 8- and 4-aminoquinolinium cations. X-ray diffraction analysis data allow to elucidate the influence of the mono-substituted quinolinium cations on the complicated crystal structures of bis(citrato)borates crystal hydrates. C21 H25 N2O16B, triclinic: P-1 (No. 2), a = 9.346(2) Å, b = 11.326(3) Å, c = 12.646(3) Å,  = 97.46(2)º,  = 106.59(2)º,  = 101.66(2)º, V = 1231.1(5) Å, Z = 2, ρcalc = 1.544 g/cm3, ρexp = 1.529 g/cm3, R = 0.0449, Rw = 0.0795, T = 293 K

CCDC 840408: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the worlds repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures