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The sample was a commercial reagent, purchased from Sigma (Lot #10611), and was used as-received. This work was carried out as part of a project (Kaduk et al., 2014) to determine the crystal structures of largevolume commercial pharmaceuticals and include high-quality powder diffraction data for these pharmaceuticals in the Powder Diffraction File (Gates-Rector and Blanton, 2019). A powder pattern for amorphous tezacaftor is also reported. A single-crystal study was carried out, but no atom coordinates are reported in the patent. X-ray powder diffraction data have been reported in EP2563778B1 (Keshavarz-Shokri et al., 2016) and many equivalent patents. The synthetic routes and crystalline forms of tezacaftor have been reviewed by Hughes (2019). The molecular structure of tezacaftor is illustrated in Figure 1. The IUPAC name (CAS Registry number 115) is 1-(2,2-difluoro-1,3-benzodioxol- 5-yl)-N-6-fluoro-2-(1- hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide. Its function is to correct the positioning of the cystic fibrosis transmembrane regulator (CFTR) protein on a mutated cell surface to permit proper channel formation and improved flow of water and salts across the cell membrane. Tezacaftor, in combination with ivacaftor, is sold as Symdeko, and used to treat cystic fibrosis. Key words: tezacaftor, Symdeko, Rietveld refinement, density functional theory В© 2021 International Centre for Diffraction Data. The powder pattern has been submitted to ICDDВ® for inclusion in the Powder Diffraction Fileв„ў (PDFВ®). OвЂ“Hв‹ЇO hydrogen bonds link the molecules in chains along the b-axis, and there are a variety of CвЂ“Hв‹ЇO hydrogen bonds, both intra- and intermolecular. The crystal structure is dominated by van der Waals interactions. The crystal structure of tezacaftor Form A has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. (Received 6 November 2020 accepted 27 December 2020)

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Dearborn St., Chicago, Illinois 60616, USAДЈICDD, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273, USA Loomis St., Naperville, Illinois 60540, USAДўIllinois Institute of Technology, 3101 S. Blanton 07:15:11ДЎNorth Central College, 131 S. Powder Diffraction - Volume 36, NumCrystal structure of tezacaftor Form A, C26H27F3N2O6

$Materials studio electron diffraction$