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Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
Published on: March 22, 2019
Crystal structure of binimetinib (Form A), C17H15BrF2N4O3, from synchrotron X-ray powder diffraction data and density
Jean Guillaume Ducreux1, James A Kaduk1, Anja Dosen2
1Department of Chemistry North Central College, 131 S Loomis St Naperville IL 60540 USA.
None:
The crystal structure of binimetinib Form A [systematic name: 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide], C17H15BrF2N4O3, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. It crystallizes in space group P212121 with one mol-ecule in the asymmetric unit at 298 K. The crystal structure consists of layers of mol-ecules lying parallel to the bc plane. Hydrogen bonds (O/N-H⋯N/O) link the layers via sheets in the ac plane. The commercial sample contains minor impurities of KH2(PO4) and Fe0.33Zr2(PO4)3.
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