Crystal structure of tezacaftor Form A, C26H27F3N2O6

被引：0

作者：

Kaduk, James A. ^{[1
,2
]}

Gindhart, Amy M. ^{[3
]}

Blanton, Thomas N. ^{[3
]}

机构：

[1] North Cent Coll, 131 S Loomis St, Naperville, IL 60540 USA

[2] IIT, 3101 S Dearborn St, Chicago, IL 60616 USA

[3] ICDD, 12 Campus Blvd, Newtown Sq, PA 19073 USA

来源：

POWDER DIFFRACTION | 2021年 / 36卷 / 01期

关键词：

tezacaftor; Symdeko; Rietveld refinement; density functional theory; VALIDATION; PATTERNS; DENSITY;

D O I：

10.1017/S0885715621000051

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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) angstrom, beta = 95.8255 (2)degrees, V= 2458.027(7) angstrom(3), and Z= 4. The crystal structure is dominated by van der Waals interactions. O-H center dot center dot center dot O hydrogen bonds link the molecules in chains along the b-axis, and there are a variety of C-H center dot center dot center dot O hydrogen bonds, both intra- and intermolecular. The powder pattern has been submitted to ICDD (R) for inclusion in the Powder Diffraction File (TM) (PDF (R)). (C) 2021 International Centre for Diffraction Data.

引用

页码：56 / 62

页数：7

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