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1-(4-氟苯基)-3,3-双(甲基硫烷基)丙-2-烯-1-酮的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld-surface analysis of 1-(4-fluoro-phen-yl)-3,3-bis-(methyl-sulfan-yl)prop-2-en-1-one.

作者信息

Mohan Kumar Thaluru M, Bhaskar Besagarahally L, Bhavya Papegowda, Divakara Thayamma R, Shankara Prasad Holehundi J, Yathirajan Hemmige S, Parkin Sean

机构信息

Department of Physical Sciences, Amrita School of Engineering, Amrita Vishwa Vidyapeetham, Bengaluru-560 035, India.

Department of Applied Sciences, New Horizon College of Engineering, Bengaluru-560 103, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2025 May 13;81(Pt 6):516-519. doi: 10.1107/S2056989025004189. eCollection 2025 Jun 1.

Abstract

The title compound, CHFOS, is a fluorinated chalcone derivative with potential applications in medicinal chemistry and functional materials. The mol-ecular structure includes a planar 4-fluoro-phenyl ring linked by a carbonyl group and an ethenyl spacer to an approximately planar bis-(methyl-sulfan-yl) moiety (r.m.s. deviations from planarity are 0.0106 and 0.0315 Å, respectively). These planar groups are twisted relative to each other, subtending a dihedral angle of 32.23 (4)°. The crystal packing lacks classical hydrogen bonds or aromatic π-stacking, but mol-ecules are connected through weaker C-H⋯O and C-H⋯S contacts into layers parallel to the plane and tapes extending along the -axis direction. The 4-fluoro-phenyl groups on adjacent tapes inter-digitate. Hirshfeld surface analysis shows that the majority (>90%) of inter-molecular contacts involve hydrogen atoms.

摘要

标题化合物CHFOS是一种氟化查尔酮衍生物,在药物化学和功能材料方面具有潜在应用。分子结构包括一个平面的4-氟苯基环,通过一个羰基和一个乙烯基间隔基连接到一个近似平面的双(甲基硫烷基)部分(相对于平面的均方根偏差分别为0.0106和0.0315 Å)。这些平面基团相互扭曲,二面角为32.23(4)°。晶体堆积缺乏经典的氢键或芳香π堆积,但分子通过较弱的C-H⋯O和C-H⋯S接触连接成平行于 平面的层和沿 -轴方向延伸的带。相邻带上的4-氟苯基相互交错。 Hirshfeld表面分析表明,大多数(>90%)分子间接触涉及氢原子。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c2c5/12142414/bdd0e9dbbf15/e-81-00516-fig1.jpg

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