Proposed crystal structure of cabotegravir, C ₁₉ H ₁₇ F ₂ N ₃ O ₅

IF 2.5 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction Pub Date : 2025-08-01 DOI:10.1017/s0885715625100924

James A. Kaduk, Anja Došen, Thomas N. Blanton

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引用次数: 0

Abstract

Abstract The crystal structure of cabotegravir has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Cabotegravir crystallizes in space group P2 1 2 1 2 (#18) with a = 31.4706(11), b = 13.4934(3), c = 8.43811(12) Å, V = 3,583.201(18) Å 3 , and Z = 8 at 298 K. The crystal structure consists of stacks of roughly parallel molecules along the c -axis. The molecules form layers parallel to the bc -plane. O–H···O hydrogen bonds link one of the two independent molecules into chains along the b -axis. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD ® ) for inclusion in the Powder Diffraction File ™ (PDF ® ).

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提出了c19h17f2n3o5的晶体结构

摘要利用同步加速器x射线粉末衍射数据对cabotegravir的晶体结构进行了求解和细化，并利用密度泛函理论技术对其进行了优化。在298 K时，Cabotegravir在空间群P2 12 12（#18）中结晶，a = 31.4706(11), b = 13.4934(3), c = 8.43811（12） Å， V = 3,583.201（18） Å 3, Z = 8。晶体结构由沿c轴排列的大致平行的分子堆叠而成。分子形成平行于bc平面的层。O - h··O氢键沿b轴将两个独立分子中的一个连接成链。粉末图案已提交给国际衍射数据中心（ICDD®），纳入粉末衍射文件™（PDF®）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

$Powder Diffraction$

Powder Diffraction 工程技术-材料科学：表征与测试

CiteScore

0.90

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： Powder Diffraction is a quarterly journal publishing articles, both experimental and theoretical, on the use of powder diffraction and related techniques for the characterization of crystalline materials. It is published by Cambridge University Press (CUP) for the International Centre for Diffraction Data (ICDD).