tSmall and wide angle high energy x-ray scattering experiments were performed upon cooling itracona-zole from the melt to investigate the structural origin of the two transitions at 74.C and 90.C observedin DSC measurements. Slight changes to the main WAXS peak at Q = 1.33 +- 0.01 A.1were observed at 90.Cand are found to be inter-molecular in nature, suggesting a liquid to isotropic transition. This finding wassupported by complementary wide angle neutron scattering measurements. For temperatures at andbelow 74.C two strong rings appear in the 2D-SAXS pattern at Q = 0.24 +- 0.01 A.1and 0.43 +- 0.01 A.1.The SAXS spectra were further deconvoluted into sharp and broad components. A narrowing of thebroad component is associated with only minor changes in the packing arrangements of the itraconazolemolecules below !-90.C, while the appearance of the sharp component below 74.C is attributed to theformation of a polydomain lamellar phase.
Compounds
#
Formula
Name
1
C35H38Cl2N8O4
Itraconazole
Datasets
The table above is generated from the ThermoML associated json file (link above).
POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied;
the numbers refer to the table of compounds on the left.
Type
Compound-#
Property
Variable
Constraint
Phase
Method
#Points
POMD
1
Triple point temperature, K ; Nematic liquid crystal
Nematic liquid crystal
Liquid
Air at 1 atmosphere
DSC
1
POMD
1
Triple point temperature, K ; Nematic liquid crystal