Structure of entinostat Form B, C21H20N4O3, derived using laboratory powder diffraction data and density functional techniques

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-09-01 DOI:10.1107/S2056989025007406

James A. Kaduk , Sunil Kumar Rai

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Abstract

The crystal structure of entinostat Form B has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.

The crystal structure of entinostat Form B, C₂₁H₂₀N₄O₃, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. Entinostat crystallizes in space group Pna2₁ and the crystal structure consists of interlocking layers of entinostat molecules parallel to the bc plane. A strong N—H⋯N hydrogen bond links the molecules into zigzag chains propagating along the b-axis direction. The graph set for this pattern is C¹₁(8). Two N—H⋯O hydrogen bonds link the molecules along the c-axis direction. The graph sets for this pattern are C¹₁(4) and C¹₁(7).

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利用实验室粉末衍射数据和密度函数技术推导出了B型固形物C21H20N4O3的结构。

利用实验室x射线粉末衍射数据，求解并细化了B型固溶体C21H20N4O3的晶体结构，并利用密度函数技术对其进行了优化。该晶体在Pna21空间群中结晶，晶体结构由平行于bc平面的互锁层组成。一个强的N- h⋯N氢键将分子连接成沿b轴方向传播的之字形链。这种模式的图集是c11(8)。两个N-H⋯O氢键沿c轴方向连接分子。这种模式的图集是c11(4)和c11(7)。

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

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.