Crystal structure of elvitegravir Form II, C23H23ClFNO5

IF 0.3 4区 材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING
J. Kaduk, S. Gates-Rector, T. Blanton
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引用次数: 0

Abstract

The crystal structure of elvitegravir Form II has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Elvitegravir Form II crystallizes in space group P21 (#4) with a = 11.54842(7), b = 14.04367(5), c = 13.33333(8) Å, β = 90.0330(6)°, V = 2162.427(14) Å3, and Z = 4. The crystal structure consists of alternating layers of parallel molecules perpendicular to the b-axis. The mean planes of the oxoquinoline ring systems in molecules 1 and 2 are 1(22)-1 and -1(22)1. Between the stacks are layers of the halogenated phenyl rings. These exhibit herringbone stacking. In each molecule, the carboxylic acid group forms a strong intramolecular O–H⋯O hydrogen bond to the nearby carbonyl group. The hydroxyl group of each molecule forms a strong hydrogen bond to the carbonyl group of the carboxylic acid of the other molecule. These O–H⋯O hydrogen bonds link the molecules into dimers, with a graph set R2,2(18) > a > c. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
埃尔维替拉韦晶型II,C23H23ClFNO5的晶体结构
利用同步加速器X射线粉末衍射数据求解和细化了艾氏Ⅱ型的晶体结构,并利用密度泛函理论技术对其进行了优化。Elvitegravir II型在空间群P21(#4)中结晶,a=11.54842(7),b=14.04367(5),c=13.33333(8)Å,β=90.0330(6)°,V=2162.427(14)Å3和Z=4。晶体结构由垂直于b轴的平行分子的交替层组成。分子1和2中的氧代喹啉环体系的平均平面为1(22)-1和-1(22)1。叠层之间是卤代苯环层。这些展示了人字形堆叠。在每个分子中,羧酸基团与附近的羰基形成一个强大的分子内O–H…O氢键。每个分子的羟基与另一个分子的羧酸的羰基形成强氢键。这些O–H…O氢键将分子连接成二聚体,图形集为R2,2(18)>a>c。粉末图案已提交给ICDD,以包含在粉末衍射文件中™ (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
50
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).
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