Thermodynamics of Sublimation, Crystal Lattice Energies, and Crystal Structures of Racemates and Enantiomers: (+)- and (±)-Ibuprofen

2004 ◽  
Vol 93 (3) ◽  
pp. 654-666 ◽  
Author(s):  
German L. Perlovich ◽  
Sergey V. Kurkov ◽  
Lars Kr. Hansen ◽  
Annette Bauer-Brandl
Keyword(s):  
Crystal Lattice ◽  
Crystal Structures ◽  
Lattice Energies

Cocrystals of the antiandrogenic drug bicalutamide: screening, crystal structures, formation thermodynamics and lattice energies

CrystEngComm ◽  
2016 ◽  
Vol 18 (25) ◽  
pp. 4818-4829 ◽  
Author(s):  
Artem O. Surov ◽  
Katarzyna A. Solanko ◽  
Andrew D. Bond ◽  
Annette Bauer-Brandl ◽  
German L. Perlovich
Keyword(s):  
Crystal Lattice ◽  
Crystal Structures ◽  
Melting Temperatures ◽  
Lattice Energies ◽  
Formation Thermodynamics

Two new cocrystals of the antiandrogenic drug bicalutamide with benzamide and salicylamide are reported. Relationships between crystal structures, melting temperatures, aqueous dissolution, formation thermodynamics and crystal lattice energies of the cocrystals are investigated.

Synthesis, crystal structures and properties of iron(III) complexes exhibited both high-spin and low-spin states within the crystal lattice

2005 ◽  
Vol 358 (2) ◽  
pp. 396-402 ◽  
Author(s):  
Ying-Ji Sun ◽  
Long Yi ◽  
Xing Yang ◽  
Yang Liu ◽  
Peng Cheng ◽  
...  
Keyword(s):  
Crystal Lattice ◽  
Crystal Structures ◽  
High Spin ◽  
Spin States ◽  
Structures And Properties

Crystal and molecular structures of boldenone and four boldenone steroid esters

2019 ◽  
Vol 234 (10) ◽  
pp. 671-683 ◽  
Author(s):  
Alexandru Turza ◽  
Maria O. Miclăuș ◽  
Aurel Pop ◽  
Gheorghe Borodi
Keyword(s):  
Crystal Structures ◽  
High Throughput ◽  
High Throughput Screening ◽  
Molecular Structures ◽  
Anabolic Androgenic Steroid ◽  
Crystal And Molecular Structures ◽  
Hirshfeld Surfaces ◽  
Intermolecular Contacts ◽  
Lattice Energies ◽  
Steroid Skeleton

Abstract Androsta-1,4-dien-17β-ol-3-one, also known as boldenone, is an anabolic-androgenic steroid derived from testosterone. The crystal structures of boldenone base, boldenone acetate, boldenone propionate, boldenone cypionate and a boldenone acetate polymorph obtained by high throughput screening were investigated. Hirshfeld surfaces and fingerprint plots breakdown revealed that the molecular packing in the crystals are driven by dominant H⋯H intermolecular contacts, followed by O⋯H/H⋯O contacts and to a lesser degree C⋯H/H⋯C contacts. The steroid skeleton rings, for all the reported compounds, adopt the following conformation: planar in A, chair in B and C, whereas C(13) envelope conformations are found for the five-membered D rings. The total lattice energies were calculated as a sum of four terms (Coulombic, polarization, dispersion, repulsion).

scholarly journals Crystal structures offac-trichloridotris(trimethylphosphane-κP)rhodium(III) monohydrate andfac-trichloridotris(trimethylphosphane-κP)rhodium(III) methanol hemisolvate: rhodium structures that are isotypic with their iridium analogs

2015 ◽  
Vol 71 (2) ◽  
pp. 226-230 ◽  
Author(s):  
Joseph S. Merola ◽  
Marion A. Franks
Keyword(s):  
Crystal Lattice ◽  
Crystal Structures ◽  
Octahedral Coordination ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral ◽  
Coordination Spheres

The crystal structures of two solvates offac-trichloridotris(trimethylphosphane-κP)rhodium(III) are reported,i.e.one with water in the crystal lattice,fac-[RhCl3(Me3P)3]·H2O, and one with methanol in the crystal lattice,fac-[RhCl3(Me3P)3]·0.5CH3OH. These rhodium compounds exhibit distorted octahedral coordination spheres at the metal and are isotypic with the analogous iridium compounds previously reported by us [Merolaet al.(2013).Polyhedron,54, 67–73]. Comparison is made between the rhodium and iridium compounds, highlighting their isostructural relationships.

scholarly journals An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

2016 ◽  
Vol 72 (4) ◽  
pp. 477-487 ◽  
Author(s):  
Edward O. Pyzer-Knapp ◽  
Hugh P. G. Thompson ◽  
Graeme M. Day
Keyword(s):  
Force Field ◽  
Crystal Structures ◽  
Force Fields ◽  
Molecular Crystals ◽  
Intermolecular Force ◽  
Organic Molecular Crystals ◽  
Organic Solid ◽  
Lattice Energies ◽  
Validation Set ◽  
Unit Cell Dimensions

We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%.

scholarly journals Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures

2018 ◽  
Vol 14 (3) ◽  
pp. 1614-1623 ◽  
Author(s):  
Sajesh P. Thomas ◽  
Peter R. Spackman ◽  
Dylan Jayatilaka ◽  
Mark A. Spackman
Keyword(s):  
Crystal Structures ◽  
Molecular Crystals ◽  
Lattice Energies ◽  
Experimental Crystal

scholarly journals Partial rotational lattice order–disorder in stefin B crystals

2014 ◽  
Vol 70 (4) ◽  
pp. 1015-1025 ◽  
Author(s):  
Miha Renko ◽  
Ajda Taler-Verčič ◽  
Marko Mihelič ◽  
Eva Žerovnik ◽  
Dušan Turk
Keyword(s):  
Crystal Lattice ◽  
Crystal Structures ◽  
Electron Density ◽  
Rejection Rate ◽  
Lattice Order ◽  
Space Group ◽  
Space Groups ◽  
Additional Layer ◽  
Diffraction Patterns ◽  
Ordered Layers

At present, the determination of crystal structures from data that have been acquired from twinned crystals is routine; however, with the increasing number of crystal structures additional crystal lattice disorders are being discovered. Here, a previously undescribed partial rotational order–disorder that has been observed in crystals of stefin B is described. The diffraction images revealed normal diffraction patterns that result from a regular crystal lattice. The data could be processed in space groupsI4 andI422, yet one crystal exhibited a notable rejection rate in the higher symmetry space group. An explanation for this behaviour was found once the crystal structures had been solved and refined and the electron-density maps had been inspected. The lattice of stefin B crystals is composed of five tetramer layers: four well ordered layers which are followed by an additional layer of alternatively placed tetramers. The presence of alternative positions was revealed by the inspection of electron-density score maps. The well ordered layers correspond to the crystal symmetry of space groupI422. In addition, the positions of the molecules in the additional layer are related by twofold rotational axes which correspond to space groupI422; however, these molecules lie on the twofold axis and can only be related in a statistical manner. When the occupancies of alternate positions and overlapping are equal, the crystal lattice indeed fulfills the criteria of space groupI422; when these occupancies are not equal, the lattice only fulfills the criteria of space groupI4.

Polymorphs of 2,3-diphenyl maleic acid anhydride and 2,3-diphenyl maleic imide: Synthesis, crystal structures, lattice energies and fluorescence

2005 ◽  
Vol 220 (7) ◽  
Author(s):  
Alke Meents ◽  
Hartmut Kutzke ◽  
Matthew J. Jones ◽  
Claudia Wickleder ◽  
Helmut Klapper
Keyword(s):  
Crystal Structures ◽  
Maleic Acid ◽  
Acid Anhydride ◽  
Lattice Energies

Abstract2,3-Diphenyl maleic acid anhydride (DPMA), (C

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