scholarly journals Entrapped Transient Chloroform Solvates of Bilastine

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 342
Author(s):  
Cristina Puigjaner ◽  
Anna Portell ◽  
Arturo Blasco ◽  
Mercè Font-Bardia ◽  
Oriol Vallcorba
Keyword(s):  
Crystal Structures ◽  
Powder Diffraction ◽  
Complete Characterization ◽  
Powder Diffraction Data ◽  
Temperature Dependent ◽  
X Ray ◽  
Variable Stoichiometry ◽  
Relative Thermodynamic Stability

The knowledge about the solid forms landscape of Bilastine (BL) has been extended. The crystal structures of two anhydrous forms have been determined, and the relative thermodynamic stability among the three known anhydrous polymorphs has been established. Moreover, three chloroform solvates with variable stoichiometry have been identified and characterized, showing that S3CHCl3-H2O and SCHCl3 can be classified as transient solvates which transform into the new chloroform solvate SCHCl3-H2O when removed from the mother liquor. The determination of their crystal structures from combined single crystal/synchrotron X-ray powder diffraction data has allowed the complete characterization of these solvates, being two of them heterosolvates (S3CHCl3-H2O and SCHCl3-H2O) and SCHCl3 a monosolvate. Moreover, the temperature dependent stability and interrelation pathways among the chloroform solvates and the anhydrous forms of BL have been studied.

Determination of Molecular Crystal Structures from X-Ray Powder Diffraction Data

1993 ◽  
Vol 133-136 ◽  
pp. 201-206 ◽  
Author(s):  
J.M. Amigó ◽  
L.E. Ochando ◽  
A. Charaї ◽  
R. Ballesteros ◽  
Jordi Rius
Keyword(s):  
Crystal Structures ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Molecular Crystal ◽  
Powder Diffraction Data ◽  
X Ray

Determination of crystal structures and tautomeric states of 2-ammoniobenzenesulfonates by laboratory X-ray powder diffraction

2015 ◽  
Vol 230 (9-10) ◽  
Author(s):  
Sándor L. Bekö ◽  
Christian Czech ◽  
Marcus A. Neumann ◽  
Martin U. Schmidt
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Laboratory Data ◽  
Powder Diffraction Data ◽  
Dft Methods ◽  
Rietveld Refinements ◽  
X Ray ◽  
Polymorph Screening

AbstractThe crystal structures of 4-chloro-5-methyl-2-ammoniobenzenesulfonate and of the corresponding derivatives 4,5-dimethyl- and 4,5-dichloro-2-ammoniobenzenesulfonates have been determined from laboratory X-ray powder diffraction data. The tautomeric state of all three compounds could also be unequivocally determined from laboratory data, using careful Rietveld refinements. The tautomeric state was confirmed by IR spectroscopy. The compounds are neither isostructural to each other nor to the 5-chloro-4-methyl derivate, despite the similar size of the chloro and methyl substituents. The influence of the chloro and methyl substituents on the packing and on the thermal stability is demonstrated. All crystal structures were confirmed by dispersion-corrected DFT calculations. For the 4-chloro-5-methyl and the 4,5-dichloro derivatives the DFT calculations indicated that the observed polymorph should not be the thermodynamical one. However, no other polymorphs could be found in experimental polymorph screening, even using seeding with the corresponding isostructural phases. Obviously the DFT methods need further improvements.

Structural characterization of form I of anhydrous rifampicin

CrystEngComm ◽  
2014 ◽  
Vol 16 (36) ◽  
pp. 8555-8562 ◽  
Author(s):  
Amanda Laura Ibiapino ◽  
Rafael Cardoso Seiceira ◽  
Altivo Pitaluga ◽  
Antonio Carlos Trindade ◽  
Fabio Furlan Ferreira
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Structural Characterization ◽  
Diffraction Data ◽  
Crystal Morphology ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Good Agreement

Crystal structure determination of form I of anhydrous rifampicin by X-ray powder diffraction data. Crystal morphology prediction revealed a good agreement with the images of the crystals.

Ab Initio Determination of Molecular Crystal Structures using Powder Diffraction Data from a Laboratory X-Ray Source

1993 ◽  
Vol 133-136 ◽  
pp. 207-212 ◽  
Author(s):  
P. Lightfood ◽  
M.J. Tremayne ◽  
Kenneth D.M. Harris ◽  
C. Glidewell ◽  
K. Shankland ◽  
...  
Keyword(s):  
Ab Initio ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Molecular Crystal ◽  
Powder Diffraction Data ◽  
X Ray

Distorted chiolite crystal structures of α-Na5M3F14 (M=Cr,Fe,Ga) studied by X-ray powder diffraction

2003 ◽  
Vol 18 (2) ◽  
pp. 128-134 ◽  
Author(s):  
A. Le Bail ◽  
A.-M. Mercier
Keyword(s):  
Crystal Structures ◽  
Powder Diffraction ◽  
Room Temperature ◽  
Rietveld Refinements ◽  
Space Group ◽  
X Ray ◽  
Precise Characterization

The crystal structures of the chiolite-related room temperature phases α-Na5M3F14 (MIII=Cr,Fe,Ga) are determined. For all of them, the space group is P21/n, Z=2; a=10.5096(3) Å, b=7.2253(2) Å, c=7.2713(2) Å, β=90.6753(7)° (M=Cr); a=10.4342(7) Å, b=7.3418(6) Å, c=7.4023(6) Å, β=90.799(5)° (M=Fe), and a=10.4052(1) Å, b=7.2251(1) Å, c=7.2689(1), β=90.6640(4)° (M=Ga). Rietveld refinements produce final RF factors 0.036, 0.033, and 0.035, and RWP factors, 0.125, 0.116, and 0.096, for MIII=Cr, Fe, and Ga, respectively. The MF6 polyhedra in the defective isolated perovskite-like layers deviate very few from perfect octahedra. Subtle octahedra tiltings lead to the symmetry decrease from the P4/mnc space group adopted by the Na5Al3F14 chiolite aristotype to the P21/n space group adopted by the title series. Facile twinning precluded till now the precise characterization of these compounds.

The crystal structures of solvent-free alkali-metal squarates from powder diffraction data

2005 ◽  
Vol 220 (11) ◽  
Author(s):  
Robert E. Dinnebier ◽  
Hanne Nuss ◽  
Martin Jansen
Keyword(s):  
High Resolution ◽  
Alkali Metal ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Room Temperature ◽  
Solvent Free ◽  
Crystallographic Data ◽  
Powder Diffraction Data ◽  
X Ray

AbstractThe crystal structures of solvent-free lithium, sodium, rubidium, and cesium squarates have been determined from high resolution synchrotron and X-ray laboratory powder patterns. Crystallographic data at room temperature of Li

The BaAl4 Structure and its Derivatives from the R-Zn-Ga Systems

2012 ◽  
Vol 194 ◽  
pp. 5-9 ◽  
Author(s):  
Yuriy Verbovytskyy ◽  
Antonio Pereira Gonçalves
Keyword(s):  
Crystal Structures ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray ◽  
First Time

Seven new ternary RZn1+xGa3-x (R = Ce, Pr, Nd, Sm, Ho and Er) and R5Zn2Ga17 (R = Ce) phases are synthesized for the first time. Their crystal structures are solved on basis of X-ray powder diffraction data. The above mentioned compounds belong to the BaAl4 (space group I4/mmm) and Rb5Hg19 (space group I4/m) structure types. Details of the structure of the Ce5Zn2Ga17 compound and relationship with RZn2-xGa2+x (BaAl4 type) and R3Zn8-xGa3+x (La3Al11 type) are briefly discussed.

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