The determination of the crystal structure of anhydrous theophylline by x-ray powder diffraction with a systematic search algorithm, lattice energy calculations, and (super 13)C and (super 15)N solid-state NMR: a question of polymorphism in a given unit cell

Article Abstract:

A study was conducted to examine the pharmaceutical material anhydrous theophylline, which contains both oxygen and nitrogen as possible hydrogen bond acceptor atoms. The result found two packing arrangements with different intermolecular hydrogen-bonding motifs within the same unit cell.

Usage, X-ray diffraction, Nuclear magnetic resonance, Chemical properties, Theophylline

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Application of a computational systematic search strategy to study polymorphism in phenazine and perylene

Article Abstract:

Research is presented describing how polymorphism in perylene and phenazine can be studied using a computational systematic search methodology. Crystal structures are postulated for two polymorphs which cannot be reliably determined through experimentation.

Molecules

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Application of systematic search methods to studies of the structures of urea-dihydroxy benzene cocrystals

Article Abstract:

The systematic search method was used to study urea-dihydroxy benzene cocrystals. The methodology developed is composed of all isolated molecular-adducts that is viable in terms of intermolecular pair energy calculated using an atom.

Plastics Material and Resin Manufacturing, Plastics materials and resins, Urea-Formaldehyde Resins, Intermolecular forces, Atomic properties

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