CrystEngComm,
Год журнала:
2021,
Номер
23(22), С. 3995 - 4004
Опубликована: Янв. 1, 2021
Methanol
and
methyl
acetate
molecules
played
different
roles
in
the
formation
of
SM–M
amoxicillin
sodium
heterosolvate.
A
two-step
desolvation
mechanism
novel
heterosolvates
was
proposed.
CrystEngComm,
Год журнала:
2022,
Номер
24(19), С. 3511 - 3528
Опубликована: Янв. 1, 2022
The
conformational
flexibility
of
APA
molecules
leads
to
different
crystal
packing.
stability
the
solvent
in
structures
was
established
through
their
strong
intermolecular
interactions
with
host
molecule.
Crystal Growth & Design,
Год журнала:
2021,
Номер
21(9), С. 4986 - 4996
Опубликована: Авг. 5, 2021
Belinostat
is
a
histone
deacetylase
inhibitor
for
the
treatment
of
refractory
T-cell
lymphoma.
Our
study
found
that
tendency
to
form
solvates
belinostat
with
hydrogen-bond
acceptor
type
solvents
was
obvious
based
on
COSMO-RS
model.
Motivated
by
prediction
results,
we
investigated
eight
novel
solvates,
1,4-dioxane,
tetrahydrofuran,
furan,
3-picoline,
cyclopentanone,
1-methyl-2-pyrrolidinone,
and
dimethyl
sulfoxide/water
as
guest
molecules,
obtained
different
crystallization
methods.
The
solid
forms
were
thoroughly
characterized
various
analytical
techniques,
namely,
powder
X-ray
diffraction,
Fourier
transform
infrared
spectroscopy,
thermal
analysis.
stability
order
S3PC
>
S′Diox
SNMP
SCP
SFuran
STHF
SDiox
SDMSO/H2O,
strong
correlation
between
boiling
points
crystal
lattice
energy
observed.
Additionally,
six
structures
five
reported
Form
I
successfully
determined
from
single-crystal
diffraction
data.
results
revealed
molecule
adopted
flexible
conformations
in
structures;
meanwhile,
formation
solvate
mainly
driven
belinostat–solvent
intermolecular
interactions
improved
packing
efficiency
due
introduction
solvent
molecules.
Crystal Growth & Design,
Год журнала:
2021,
Номер
21(9), С. 4837 - 4846
Опубликована: Июль 29, 2021
The
ability
of
the
immunosuppressant
agent
6-((1-methyl-4-nitro-1H-imidazol-5-yl)thio)-9H-purine
(AZA)
to
form
pseudopolymorphs
was
investigated
by
applying
conventional
solid-state
screening
methods
on
57
solvent
systems.
Based
solubility
data
and
physicochemical
properties
AZA,
a
comprehensive
polymorph
screen
designed
using
both
kinetic
thermodynamic
controlled
experiments.
Moreover,
output
AZA
in
N,N-Dimethylacetamide
(DMA),
N-Methyl-2-pyrrolidone
(NMP),
N,N-Dimethylformamide
(DMF),
Dimethyl
sulfoxide
(DMSO)
caught
our
attention,
indicating
values
higher
than
majority
tested
solvents
Single-crystal
X-ray
diffraction
revealed
four
isostructural
with
DMA,
NMP,
DMF,
DMSO,
as
expected.
thermodynamics
reproducible
forms
were
further
TG/DSC
analysis,
establishing
transitions
relations
between
pseudopolymorphic
species.
Structural
features
novel
compared
presented
Hirshfeld
surfaces
associated
two-dimensional
fingerprint
plots,
according
their
molecular
packing
asymmetric
unit-cell.
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(10), С. 4030 - 4044
Опубликована: Фев. 13, 2024
During
synthesis
and
purification,
compounds
are
exposed
to
various
solvents.
These
solvents
can,
at
times,
assemble
in
the
solid
state.
This
association
can
arise
from
intermolecular
interactions,
allowing
solvent
molecules
bind
with
chemical
substances
resulting
a
unique
crystalline
structure
known
as
solvate.
Nevertheless,
such
an
substantially
alter
properties
of
compounds.
In
state,
occurrence
solvates
is
recurrent
among
mechanically
interlocked
(MIMs),
including
rotaxanes;
however,
frequently
considered
incidental
or
inconsequential.
this
context,
we
sought
investigate
role
relevance
crystallization
process
rotaxanes
by
systematically
analyzing
24
models,
employing
supramolecular
cluster
demarcation
tool
using
tetralactam-macrocycle
based
[2]rotaxanes.
general,
most
occurring
[2]rotaxane
chloroform
water
(∼66%).
The
does
not
follow
any
rule
pattern,
implying
that
similar
structures
do
contain
different
varying
proportions.
By
mechanisms
proposed,
it
was
feasible
determine
which
stage
formed,
energetic
topological
contributions
during
were
assessed.
"trap"
crystallization,
interestingly,
certain
instances,
these
essential
for
contributing
up
40%
total
stabilization
energy
cluster.
Studying
the
basic
parameters
of
heat
and
thermodynamics
can
lead
to
new
insights.
Gaseous
solid
atoms
under
transitional
conditions
are
candidates
for
exploring
remarkable
advances
in
chemical
physical
sciences.
There
is
an
anomaly
first
law
when
studying
behaviors
atoms.
By
gaining
transition
energy,
gaseous
undergo
a
state.
Thus,
they
perform
work
self.
Symbolically,
plus
sign
needed.
However,
occurs
because
absorbing
where
electrons
decrease
potential
energy.
Therefore,
rating
minus
sign.
The
force
exerted
at
electron
level
atom
different
than
that
atom.
energy
changes
from
thus
controlling
orientation.
An
resolves
by
changing
equations
internal
introduce
cooling
effects
elastically
driven
electronic
states
reaching
mid-states.
A
state
between
re-crystallization
liquid
be
considered
mid-state.
In
generating
or
heating
executes
dynamics
remaining
within
occupied
knot.
constantly
cause
disorder
irreversible
cycling.
This
study
provides
understanding
thermodynamics,
cold
entropy,
condensed
matter
science
atomic
levels.
Crystal Growth & Design,
Год журнала:
2021,
Номер
21(8), С. 4362 - 4371
Опубликована: Июль 14, 2021
Solid
form
screens
of
active
pharmaceutical
ingredients
are
a
key
component
drug
development.
Beyond
forming
multiple
neat
crystal
structures,
also
known
as
polymorphs,
drugs
can
crystallize
with
variety
solvent
molecules
to
solvates.
They
display
physiochemical
properties
different
from
the
solid
selected
for
Hence,
using
computational
structure
prediction
(CSP)
methods
predict
formation
solvates
would
be
valuable
industry.
However,
CSP
solvate
faces
range
obstacles.
This
work
addresses
two
important
challenges:
determination
computationally
feasible
search
space
on
and
extent
which
these
adducts
is
driven
by
thermodynamics.
First,
survey
∼12,000
druglike
extracted
Cambridge
Structural
Database
revealed
that
majority
them
have
stoichiometries
numbers
constituents
in
asymmetric
unit
routinely
accessible
CSP.
Then,
quantum
mechanical
calculations
performed
subset
demonstrated
their
generally
thermodynamics:
∼80%
more
stable
than
an
average
6.6
kJ·mol–1.
The
implications
potential
discussed.
Crystal Growth & Design,
Год журнала:
2023,
Номер
23(11), С. 8094 - 8102
Опубликована: Окт. 16, 2023
In
this
study,
we
investigated
the
mechanochemical
competitive
solvate
formation
of
polymorphic
Form
II
theophylline
in
presence
two
solvate/hydrate-forming
miscible
liquids,
namely,
water
and
2-pyrrolidone.
It
is
known
that
transforms
into
a
monohydrate
water,
while
2-pyrrolidone
gives
monosolvate
or
sesquisolvate,
depending
on
experimental
conditions.
Different
theophylline-to-liquid
molar
ratios
several
water:2-pyrrolidone
mixtures
were
used
to
understand
and/or
transformation
between
these
solvates.
Interconversion
studies
hydrate/monosolvate/sesquisolvate
forms
also
conducted.
The
obtained
results
suggest
have
detrimental
effect
multicomponent
phases,
as
they
dramatically
reduce
efficiency
incorporation
both
liquids
crystal.
fact,
all
milling
experiments
performed
suggested
higher
stoichiometric
ratio
needed
obtain
pure
form
specific
solvate.
Importantly,
additional
revealed
preferential
inclusion
over
water.
Based
datasets
performed,
conclude
propensity
liquid
consequence
complex
interplaying
physicochemical
kinetic
factors.
Crystal Growth & Design,
Год журнала:
2021,
Номер
21(2), С. 1178 - 1189
Опубликована: Янв. 25, 2021
For
a
range
of
organic
solvents,
the
likelihood
solvent
forming
solvates
has
been
estimated
using
recrystallization
(RS)
data
in
Cambridge
Structural
Database
(CSD).
Although
RS
are
viewed
with
caution
by
some
crystallographers,
most
estimates
shown
to
have
good
precision.
Strong
trends
apparent
results.
example,
high
likelihoods
found
for
aromatic
solvents
electron-withdrawing
substituents
and
low
acyclic
aliphatic
hydrocarbons.
Results
different
CSD
subsets,
such
as
metalloorganic,
highly
correlated.
The
that
will
form
is
almost
always
higher
when
part
mixture
than
it
pure.
two
heterosolvate
(i.e.,
both
structure)
can
be
well
product
normal
only
one
structure).
space-group
preferences
vary
significantly
nature
cocrystallized
solvent.
Those
nonsolvates
solvent(s)
from
which
they
were
crystallized.
Solvents
inversion
centers
favor
solvate
crystallization
centrosymmetric
space
groups,
2-fold
rotational
symmetry
promote
groups
proper
axes.
inclusion
cyclohexane
carbon
tetrachloride
lattice
facilitate
trigonal
tetragonal
respectively.
Our
results
can:
(a)
guide
selection
undesired;
(b)
assist
predicting
formation,
e.g.,
Bayesian
algorithms;
(c)
choice
crystal
structure
prediction;
(d)
suggest
ways
incorporation
used
influence
groups.
CrystEngComm,
Год журнала:
2020,
Номер
22(48), С. 8405 - 8411
Опубликована: Янв. 1, 2020
In
this
study,
curcumin
1,4-dioxane
solvates
(CUR–DIO)
were
obtained
in
two
molecular
ratios
of
1
:
1.5
(CUR–DIO-1.5)
and
(CUR–DIO-1)
at
different
temperatures.