Crystal Growth & Design,
Год журнала:
2024,
Номер
24(7), С. 2841 - 2854
Опубликована: Март 26, 2024
The
synthesis
and
structural
characterization
of
seven
systematically
varied
aromatic
esters
are
reported.
compounds
analyzed
using
single-crystal
X-ray
diffraction,
dynamic
scanning
calorimetry,
variable-temperature
viscometry.
state
the
compounds,
i.e.,
liquid
solid,
is
controlled,
in
part,
via
sterics
ester
functionalities
which
influence
presence
specific
noncovalent
interactions
solid
state.
Two
distinct
conformational
polymorphs
observed
To
rationalize
formation
polymorphs,
intermolecular
forces
crystalline
structures
were
studied
Hirshfeld
surface
analysis,
leading
to
conclusion
that
unique
geometries
controlled
by
a
combination
halogen
contacts,
π
interactions,
involving
nitro
group
on
rings.
These
conclusions
further
examined
computational
studies
conformers,
analysis
packing
efficiency,
assessment
structure
energy
frameworks
for
solids.
Finally,
information
derived
from
used
simulate
growth
crystals,
helping
about
responsible
phase
behavior
compounds.
Pharmaceutics,
Год журнала:
2023,
Номер
15(6), С. 1747 - 1747
Опубликована: Июнь 15, 2023
Polymorphism
is
a
common
phenomenon
among
single-
and
multicomponent
molecular
crystals
that
has
significant
impact
on
the
contemporary
drug
development
process.
A
new
polymorphic
form
of
carbamazepine
(CBZ)
cocrystal
with
methylparaben
(MePRB)
in
1:1
molar
ratio
as
well
drug's
channel-like
containing
highly
disordered
coformer
molecules
have
been
obtained
characterized
this
work
using
various
analytical
methods,
including
thermal
analysis,
Raman
spectroscopy,
single-crystal
high-resolution
synchrotron
powder
X-ray
diffraction.
Structural
analysis
solid
forms
revealed
close
resemblance
between
novel
II
previously
reported
I
[CBZ
+
MePRB]
(1:1)
terms
hydrogen
bond
networks
overall
packing
arrangements.
The
was
found
to
belong
distinct
family
isostructural
CBZ
cocrystals
coformers
similar
size
shape.
Form
appeared
be
related
by
monotropic
relationship,
being
proven
thermodynamically
more
stable
phase.
dissolution
performance
both
polymorphs
aqueous
media
significantly
enhanced
when
compared
parent
CBZ.
However,
considering
superior
thermodynamic
stability
consistent
profile,
discovered
seems
promising
reliable
for
further
pharmaceutical
development.
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(11), С. 4758 - 4769
Опубликована: Май 28, 2024
Molnupiravir
(MPV)
is
a
widely
used
oral
anti-COVID-19
drug.
Owing
to
the
rotatable
bonds
and
large
number
of
acceptors
donors
hydrogen
in
molecular
structure
MPV,
three
pure
polymorphs
(forms
I,
II,
III)
four
solvates
(ethanol,
isopropanol,
isobutanol,
tetrahydrofuran)
MPV
(MPV-EtOH,
MPV-IPA,
MPV-IBA,
MPV-THF)
were
obtained.
Importantly,
crystal
structures
form
I
successfully
determined
by
single-crystal
X-ray
diffraction
for
first
time.
Interestingly,
all
are
isostructural
have
very
similar
unit
cell
parameters.
Meanwhile,
solvent
molecules
their
voids
surrounded
molecules,
forming
channel
that
facilitates
desolvation.
The
formation
mechanism
was
also
investigated
based
on
electrostatic
potential
hydrogen-bond
energy
possible
synthons.
Moreover,
detailed
stability
study
conducted
using
thermal
analysis
dynamic
vapor
sorption.
Finally,
phase
transformations
different
solid
forms
summarized.
Our
provides
comprehensive
understanding
landscape
MPV.
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(2), С. 646 - 656
Опубликована: Янв. 2, 2024
Optical
materials
represent
a
class
of
exotic
in
optics,
lenses,
lasers,
optic
fiber
communication,
and
optical
storage
devices,
etc.
Organic
are
excellent
alternatives
to
conventional
inorganic
because
their
flexibility,
low
costs,
environmentally
friendly
nature,
Here,
we
report
color
trimorphism
(three
polymorphic
forms:
orange,
light-orange,
yellow,
abbreviated
as
OLY)
an
organic
chromophore
via
systematic
physicochemical
characterizations.
We
focused
on
N,N-dimethyl
bromo
substituted
thienyl
chalcone─a
push–pull
chromophore.
performed
characterizations
using
UV–vis,
solid-state
photoluminescence,
powder
single-crystal
X-ray
diffraction,
differential
scanning
calorimetry,
thermogravimetric
analysis,
hot-stage
microscopy
highlight
the
similarities
differences
OLY
forms
title
compound.
also
calculated
lattice
interaction
energies
compared
them
understand
energetic
stabilities
polymorphs.
Further,
based
electron
densities
for
selected
dimers
extracted
from
crystal
structure,
quantified
intermolecular
interactions
highlighted
density
distributions
across
three
The
detailed
analysis
structures
suggests
that
this
is
case
packing
polymorphism.
colors
these
polymorphs
correlate
well
with
results
obtained
spectroscopic
computational
studies.
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(9), С. 3756 - 3770
Опубликована: Апрель 22, 2024
Crystal
morphologies
are
governed
by
growth
conditions,
such
as
supersaturation
and
temperature,
well
the
bonding
structures
of
units
within
crystal
lattice.
The
vast
majority
organic
crystals
interest
exhibit
noncentrosymmetric
units,
which
feature
anisotropic
interactions.
Bonding
anisotropy
results
in
presence
multiple
distinct
unit
cell
that
generate
complex
periodic
bond
chains
introduce
edge
stability
phenomena,
presenting
a
significant
challenge
for
contemporary
morphology
prediction
tools.
Previous
work
has
reported
use
kinetic
Monte
Carlo
(kMC)
simulations
to
predict
centrosymmetric
crystals.
In
this
article,
we
consider
case
molecules
with
two
present
(Z
=
2).
kMC
offer
insight
into
phenomena
provide
route
calculate
relevant
parameters
step
velocities
face
rates
functions
different
configurations.
We
employ
these
approaches
triclinic
polymorph
piracetam
discuss
extension
approach
additional
cases.
also
challenges
inherent
modeling
simulating
explore
rate
rescaling
techniques
accelerate
rare
event
sampling
minimize
computational
requirements.
ACS Applied Optical Materials,
Год журнала:
2024,
Номер
2(8), С. 1709 - 1720
Опубликована: Авг. 12, 2024
Color
polymorphism
is
a
rare
but
intriguing
phenomenon,
crucial
for
fundamental
understanding
and
with
broad
implications
number
of
industries.
We
report
the
facile
preparation
six
color
polymorphs
(forms
I–VI)
sulfonamide.
All
forms
have
been
structurally
characterized,
studies
attribute
to
molecular
rotations
about
C═N–C–C
dihedral
(torsion
1).
A
definite
correlation
between
wavelength
value
torsion
1
has
established,
indicating
tendency
red-shift
decrease
in
values
1.
Remarkable
reversible
(four
forms)
irreversible
(two
thermochromism
arises
due
controlled
small
large
angle
rotations,
respectively.
Conformational
energy
scans
suggest
that
are
located
one
two
basins.
Computational
crystal
structure
prediction
(CSP)
was
performed,
taking
into
account
flexibility
correctly
locate
all
on
form
landscape.
The
temperature-induced
enantiotropic
phase
transition
III
IV
rationalized
using
free
calculations
within
harmonic
approximation.
Overall,
this
work
reports
record
simple
compound
striking
chromism
thermochromic
behavior
emphasizes
importance
joint
experimental
computational
approach
controlling
conformationally
flexible
organic
molecules.
Crystals,
Год журнала:
2023,
Номер
13(4), С. 640 - 640
Опубликована: Апрель 9, 2023
X-ray
powder
diffraction
is
a
vital
analytical
tool
that
used
in
pharmaceutical
science.
It
increasingly
to
establish
the
crystal
structure
of
new
substance,
particular,
cocrystal
or
its
polymorphic
forms.
This
review
begins
with
brief
discussion
reliability
structural
parameters
retrieved
from
patterns.
Recent
examples
successful
determination
structures
cocrystals
and
salts
data
are
discussed.
These
show
increased
capabilities
laboratory
diffractometers
modern
software
solving
actual
problems
