title: Creatine: Polymorphs Predicted and Found.
abstract: Hydrate and anhydrate crystal structure prediction (CSP) of creatine (CTN), a heavily used, badly water soluble, zwitterionic compound, has enabled the finding and characterization of its anhydrate polymorphs, including the thermodynamic room temperature form. Crystal structures of the novel forms were determined by combining laboratory powder X-ray diffraction data andab initiogenerated structures. The computational method not only revealed all experimental forms but predicted the correct stability order, which was experimentally confirmed by measurements of the heat of hydration.
authors.affiliation: Institute of Pharmacy, University of Innsbruck, Innrain 52c, 6020 Innsbruck, Austria.
authors.forename: Doris E
authors.initials: DE
authors.lastname: Braun
authors.affiliation: Institute of Mineralogy and Petrography, University of Innsbruck, Innrain 52f, 6020 Innsbruck, Austria.
authors.forename: Maria
authors.initials: M
authors.lastname: Orlova
authors.affiliation: Institute of Pharmacy, University of Innsbruck, Innrain 52c, 6020 Innsbruck, Austria.
authors.forename: Ulrich J
authors.initials: UJ
authors.lastname: Griesser