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Crystal structure of tezacaftor Form A, C26H27F3N2O6

Published online by Cambridge University Press:  16 February 2021

James A. Kaduk Open the ORCID record for James A. Kaduk [Opens in a new window] ,
Amy M. Gindhart  and
Thomas N. Blanton Open the ORCID record for Thomas N. Blanton [Opens in a new window]
James A. Kaduk*
Affiliation:
North Central College, 131 S. Loomis St., Naperville, Illinois60540, USA Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois60616, USA
Amy M. Gindhart
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania19073-3273, USA
Thomas N. Blanton
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania19073-3273, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

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. Tezacaftor Form A crystallizes in space group C2 (#5) with a = 21.05142(6), b = 6.60851(2), c = 17.76032(5) Å, β = 95.8255(2)°, V = 2458.027(7) Å3, and Z = 4. The crystal structure is dominated by van der Waals interactions. O–H⋯O hydrogen bonds link the molecules in chains along the b-axis, and there are a variety of C–H⋯O hydrogen bonds, both intra- and intermolecular. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

Keywords

tezacaftorSymdekoRietveld refinementdensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 36 , Issue 1 , March 2021 , pp. 56 - 62
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Copyright
Copyright © 2021 International Centre for Diffraction Data

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