Crystal structure of aprocitentan Form A, C ₁₆ H ₁₄ Br ₂ N ₆ O ₄ S

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

Powder Diffraction Pub Date : 2025-05-02 DOI:10.1017/s088571562500017x

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

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Abstract

Abstract The crystal structure of aprocitentan Form A has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Aprocitentan Form A crystallizes in space group P-1 (#2) with a = 11.7381(11), b = 10.6771(12), c = 9.6624(5) Å, α = 110.4365(13), β = 92.3143(13), γ = 113.513 (2)°, V = 1,017.53(5) Å 3 , and Z = 2 at 298 K. The crystal structure consists of layers of aprocitentan molecules, approximately along the 1,-7,7 plane. N–H···N hydrogen bonds link the molecules within these layers. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.

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晶体结构为A， c16h14b2n6o4s

摘要利用同步x射线粉末衍射数据对顺斜体A型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298k时，A型非正位体在空间群P-1（#2）中结晶，A = 11.7381(11), b = 10.6771(12), c = 9.6624(5) Å， α = 110.4365(13), β = 92.3143(13), γ = 113.513(2)°，V = 1017.53 (5) Å 3, Z = 2。晶体结构由沿1、-7、7平面的分子层组成。N - h···N氢键将这些层内的分子连接起来。粉末图案已提交给国际衍射数据中心，纳入粉末衍射文件™。

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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).