Structural Studies of Solvates of Cortisone Acetate

IF 0.4 4区化学 Q4 CRYSTALLOGRAPHY

Journal of Chemical Crystallography Pub Date : 2022-07-04 DOI:10.1007/s10870-022-00954-0

A. V. Knyazev, N. V. Somov, E. V. Gusarova, V. N. Serezhkin, A. S. Shipilova, S. S. Knyazeva, A. V. Savchenkov

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引用次数: 0

Abstract

The crystal structures of C₂₃H₃₀O₆·C₂H₅OH and C₂₃H₃₀O₆·C₃H₇OH were determined by X-ray diffraction analysis at temperatures 100 K (space group P2₁, Z = 2): a = 9.6973(4), b = 7.4950(3), c = 16.1828(7) Å, β = 93.559(4)°, R = 0.0698 (C₂₃H₃₀O₆·C₂H₅OH); a = 9.8941(3), b = 7.3833(2), c = 16.5816(5) Å, β = 90.110(3)°, R = 0.0318 (C₂₃H₃₀O₆·C₃H₇OH). The method molecular Voronoi–Dirichlet polyhedra were also used to analyze non-bonded interactions in the structures of solvate crystals. The analysis showed that the studied solvates are isostructural. There is a slight increase in the fraction of intermolecular H/H contacts for isopropanol solvate.

Graphical Abstract

The crystal structures of C₂₃H₃₀O₆·C₂H₅OH and C₂₃H₃₀O₆·C₃H₇OH were determined by X-ray diffraction analysis at temperatures 100 K and the method molecular Voronoi–Dirichlet polyhedra were also used to analyze non-bonded interactions in the structures.

Arrangement of molecules in the unit cell of solvates of cortisone acetate (a—ethanol solvate; b—isopropanol solvate).

Abstract Image

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醋酸可的松溶剂化物的结构研究

用x射线衍射法测定了C23H30O6·C2H5OH和C23H30O6·C3H7OH在100 K(空间群P21, Z = 2)下的晶体结构:a = 9.6973(4)， b = 7.4950(3)， c = 16.1828(7) Å， β = 93.559(4)°，R = 0.0698 (C23H30O6·C2H5OH);= 9.8941 (3), b = 7.3833 (2), c = 16.5816(5),β= 90.110(3)°,R = 0.0318 (C23H30O6·C3H7OH)。分子Voronoi-Dirichlet多面体方法也被用于分析溶剂化物晶体结构中的非键相互作用。分析表明，所研究的溶剂化物具有同构性。异丙醇溶剂化物的分子间H/H接触率略有增加。摘要在100 K温度下，用x射线衍射法测定了C23H30O6·C2H5OH和C23H30O6·C3H7OH的晶体结构，并用分子Voronoi-Dirichlet多面体法分析了结构中的非键相互作用。醋酸可的松(a -乙醇溶剂)溶剂化物单体胞内分子的排列b-isopropanol溶剂合物)。

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来源期刊

Journal of Chemical Crystallography 化学-光谱学

CiteScore

1.50

自引率

12.50%

发文量

审稿时长

6.3 months

期刊介绍： Journal of Chemical Crystallography is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. Timely research reports detail topics in crystal chemistry and physics and their relation to problems of molecular structure; structural studies of solids, liquids, gases, and solutions involving spectroscopic, spectrometric, X-ray, and electron and neutron diffraction; and theoretical studies.