盐酸阿福唑嗪C19H28N5O4Cl的晶体结构

IF 0.3 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction Pub Date : 2022-08-31 DOI:10.1017/S0885715622000288

J. Kaduk

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引用次数: 0

摘要

利用实验室X射线粉末衍射数据对无水盐酸阿福唑嗪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。在环境条件下，无水盐酸阿福唑嗪在空间组P-1中结晶，a=9.3214（16），b=9.3997（29），c=12.6172（64）Å，α=107.993（11），β=100.386（9），γ=90.229（6）°，V=1032.1（10）Å3，Z=2。热膨胀是各向异性的，在c方向上比在其他两个方向上大8倍。晶体结构的特征是沿着b轴有一堆平面稠环，分子的波纹部分与ab平面平行。有两个强的N–H·Cl氢键，以及七个C-H·Cl双键。粉末图案已提交给ICDD，以纳入粉末衍射文件™ （PDF®）。

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Crystal structure of alfuzosin hydrochloride, C19H28N5O4Cl

The crystal structure of anhydrous alfuzosin hydrochloride has been solved and refined using laboratory X-ray powder diffraction data and optimized using density functional theory techniques. Anhydrous alfuzosin hydrochloride crystallizes in space group P-1 with a = 9.3214(16), b = 9.3997(29), c = 12.6172(64) Å, α = 107.993(11), β = 100.386(9), γ = 90.229(6)°, V = 1032.1(10) Å3, and Z = 2 at ambient conditions. Thermal expansion is anisotropic, being 8× larger in the c-direction than in the other two. The crystal structure is characterized by a stack of planar fused rings along the b-axis, and layers of the more-corrugated portion of the molecule parallel to the ab-plane. There are two strong N–H⋯Cl hydrogen bonds, as well as seven C-H⋯Cl hydrogen bonds. The powder patterns have been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

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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).