Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Tribenzoatobismuth(III): a new -polymorph.

ABSTRACT: A new polymorph (?) was obtained for an active pharmaceutical ingredient, bis-muth tribenzoate, [Bi(C(6)H(5)CO(2))(3)]. The new ?-polymorph is 1.05 times denser than the previously known polymorph [Rae et al. (1998 ?). Acta Cryst. B54, 438-442]. In the ?-polymorph, the Bi atom is linked with three benzoate anions, each of them acting as a bidentate ligand, and these assemblies with C(3) point symmetry can be considered as 'mol-ecules'. The structure of the ?-polymorph has no polymeric chains, in contrast to the previously known polymorph. The 'mol-ecules' in the ?-polymorph are stacked along [001], so that the phenyl rings of the neighbouring mol-ecules are parallel to each other. Based on the pronounced difference in the crystal structures, one can suppose that two polymorphs should differ in the dissolution kinetics and bioavailability.

SUBMITTER: Tumanov NA

PROVIDER: S-EPMC2983313 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Tribenzoatobismuth(III): a new -polymorph.

Tumanov Nikolay A NA Timakova Evgenia V EV Boldyreva Elena V EV

Acta crystallographica. Section E, Structure reports online 20100911 Pt 10

A new polymorph (β) was obtained for an active pharmaceutical ingredient, bis-muth tribenzoate, [Bi(C(6)H(5)CO(2))(3)]. The new β-polymorph is 1.05 times denser than the previously known polymorph [Rae et al. (1998 ▶). Acta Cryst. B54, 438-442]. In the β-polymorph, the Bi atom is linked with three benzoate anions, each of them acting as a bidentate ligand, and these assemblies with C(3) point symmetry can be considered as 'mol-ecules'. The structure of the β-polymorph has no polymeric chains, in ...[more]

PMID: 21587398

Similar Datasets

Zeta-Fe2O3--A new stable polymorph in iron(III) oxide family.

Project description:Iron(III) oxide shows a polymorphism, characteristic of existence of phases with the same chemical composition but distinct crystal structures and, hence, physical properties. Four crystalline phases of iron(III) oxide have previously been identified: α-Fe2O3 (hematite), β-Fe2O3, γ-Fe2O3 (maghemite), and ε-Fe2O3. All four iron(III) oxide phases easily undergo various phase transformations in response to heating or pressure treatment, usually forming hexagonal α-Fe2O3, which is the most thermodynamically stable Fe2O3 polymorph under ambient conditions. Here, from synchrotron X-ray diffraction experiments, we report the formation of a new iron(III) oxide polymorph that we have termed ζ-Fe2O3 and which evolved during pressure treatment of cubic β-Fe2O3 (Ia3 space group) at pressures above 30 GPa. Importantly, ζ-Fe2O3 is maintained after pressure release and represents the first monoclinic Fe2O3 polymorph (I2/a space group) that is stable at atmospheric pressure and room temperature. ζ-Fe2O3 behaves as an antiferromagnet with a Néel transition temperature of ~69 K. The complex mechanism of pressure-induced transformation of β-Fe2O3, involving also the formation of Rh2O3-II-type Fe2O3 and post-perovskite-Fe2O3 structure, is suggested and discussed with respect to a bimodal size distribution of precursor nanoparticles.

| S-EPMC4606832 | biostudies-literature

A new polymorph of N-phenyl-phthalimide.

Project description:During an attempt to prepare a cocrystal of N-phenyl-phthalimide, C(14)H(9)NO(2), with N-(2,3,4,5,6-penta-fluoro-phen-yl)phthalimide, a new ortho-rhom-bic polymorph of the first component was obtained. This new form has Z' = 0.5 and the mol-ecule is located around a twofold axis, whereas in the previously reported polymorph (space group Pbca), the mol-ecule has no crystallographically imposed symmetry. Pairs of C-H?O inter-actions between inversion-related phthalimide units arrange mol-ecules into tapes that are further assembled into (010) layers via stacking inter-actions between phthalimide fragments [inter-planar distance = 3.37?(5)?Å].

| S-EPMC2968531 | biostudies-literature

Synthesis and crystal structure of a new polymorph of potassium europium(III) bis(sulfate) mono-hydrate, KEu(SO4)2·H2O.

Project description:The mixed-metal sulfate, KEu(SO4)2·H2O, has been obtained as a new polymorph using hydro-thermal conditions. The crystal structure is isotypic with NaCe(SO4)2·H2O and shows a three-dimensional connectivity of the tetra-hedral sulfate units with EuIII and KI ions. Tricapped trigonal-prismatic EuO9 units and square-anti-prismatic KO8 units link the SO4 tetra-hedra, building the three-dimensional structure. Topological analysis reveals the existence of two nodes with 6- and 10-connected nets. The compound was previously reported [Kazmierczak & Höppe (2010 ▸). J. Solid State Chem.183, 2087-2094] in the monoclinic space group P21/c with a similar structural connectivity and coordination environments to the present compound.

| S-EPMC5956346 | biostudies-literature

A new high-pressure polymorph of phosphoric acid.

Project description:The high-pressure structural behaviour of phosphoric acid is described. A compression study of the monoclinic phase, using neutron powder diffraction and X-ray single-crystal diffraction, shows that it converts to a previously unobserved orthorhombic phase on decompression. Compression of this new phase is reported up to 6.3?GPa. The orthorhombic phase is found to be more efficiently packed, with reduced void space, resulting in a larger bulk modulus. Molecule–molecule interaction energies reveal a more extensive network of increased attractive forces in the orthorhombic form relative to the monoclinic form, suggesting greater thermodynamic stability.

| S-EPMC5744408 | biostudies-literature

A new polymorph of 5-nitro-uracil monohydrate.

Project description:In the title compound, C(4)H(3)N(3)O(4)·H(2)O, mol-ecules of 5-nitro--uracil are hydrogen bonded in pairs across crystallographic centers of symmetry. The resulting dimers are also hydrogen bonded to the water mol-ecules, forming a three-dimensional network. The pyrimidine ring is almost planar (with a maximum deviation of 0.0156?(9)?Å for the one of the N atoms) and the nitro group is rotated by 12.4?(1)° out of the uracil plane, while in the other polymorph the value for the same angle is 5°.

| S-EPMC2961351 | biostudies-literature

A new polymorph of dimesitylborinic acid.

Project description:A new polymorph of dimesitylborinic acid (or hydroxy-dimesitylborane), C(18)H(23)BO, showcasing different crystal packing and symmetry, complements the previously reported polymorph [Weese, Bartlett, Murray, Olmstead & Power (1987 ?). Inorg. Chem.26, 2409-2413; Entwistle, Batsanov & Marder (2007 ?). Acta Cryst. E63, o2639-o2641]. The structure of the title compound contains only one mol-ecule in the asymmetric unit, and no O-H?O inter-actions are observed. However, mol-ecules are linked by weak inter-molecuar O-H??(arene) inter-actions to form centrosymmetric dimers.

| S-EPMC2961869 | biostudies-other

A new polymorph of 2,6-dimeth-oxy-benzoic acid.

Project description:A new crystalline form of 2,6-dimeth-oxy-benzoic acid, C(9)H(10)O(4), crystallizing in a tetra-gonal unit cell has been identified during screening for co-crystals. The asymmetric unit comprises a non-planar independent mol-ecule with a synplanar conformation of the carb-oxy group. The sterically bulky o-meth-oxy substituents force the carb-oxy group to be twisted away from the plane of the benzene ring by 65.72?(15)°. The carb-oxy group is disordered over two sites about the C-C bond [as indicated by the almost equal C-O distances of 1.254?(3) and 1.250?(3)?Å], the occupancies of the disordered carboxym H atoms being 0.53?(5) and 0.47?(5). In the known ortho-rhom-bic form reported by Swaminathan et al. [Acta Cryst. (1976), B32, 1897-1900], due to the anti-planar conformation adopted by the OH group, the mol-ecular components are associated in the crystal in chains stabilized by linear O-H?O hydrogen bonds. However, in the new tetra-gonal polymorph, mol-ecules form dimeric units via pairs of O-H?O hydrogen bonds between the carb-oxy groups.

| S-EPMC3239035 | biostudies-literature

N-(4-Bromo-phen-yl)acetamide: a new polymorph.

Project description:A new polymorph of the title compound, C8H8BrNO, has been determined at 173?K in the space group P21/c. The previous room-temperature structure was reported to crystallize in the ortho-rhom-bic space group Pna21 [Andreetti et al. (1968 ?). Acta Cryst. B24, 1195-1198]. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds forming chains along [010]. Weak C-H?? inter-actions are also present.

| S-EPMC3588444 | biostudies-literature

An ortho-rhom-bic polymorph of cerium(III) ultraphosphate, CeP(5)O(14).

Project description:Cerium(III) ultraphosphate, CeP(5)O(14), was synthesized by a high-temperature solution reaction between CeO(2) and NH(4)H(2)PO(4) in a Ce-P molar ratio of 1:12. Colourless crystals of the ortho-rhom-bic polymorph were obtained by cooling the melt of the mixture. The structure contains (P(5)O(14))(3-) anionic ribbons linked by distorted CeO(8) polyhedra.

| S-EPMC2959646 | biostudies-literature

Switching polymorph stabilities with impurities provides a thermodynamic route to benzamide form III.

Project description:Almost 200 years ago, benzamide was reported as polymorphic with two of its forms (II and III) found to be difficult to crystallise. In a recent study, it was shown that benzamide form I can easily convert into benzamide form III using mechanochemistry in the presence of nicotinamide. Here we show, experimentally and computationally, that this transformation is the result of a thermodynamic switch between these two polymorphic forms driven by the formation of solid solutions with small amounts of nicotinamide. The presence of nicotinamide in the crystallisation environment promotes the robust and exclusive crystallisation of the elusive form III. These results represent a promising route to the synthesis and utilisation of elusive polymorphs of pharmaceutical interest.

| S-EPMC9814557 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data