Synthesis and structure of 4-[(2,3,4,5,6-pentafluoro-phen-oxy)carbon-yl]phenyl 4-(dodec-yloxy)benzoate.

IF 0.6 Q4 CRYSTALLOGRAPHY
Khaleel Ahmed, B Bommalingaiah, G N Venkatareddy, H T Srinivasa, H C Devarajegowda, B S Palakshamurthy
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引用次数: 0

Abstract

In the title compound, C32H33F5O5, the dihedral angle between the central carbonyl-pheyl and peripheral perfluoro-phen-oxy and (dodec-yloxy)benzoate rings are 85.24 (2) and 78.98 (2)ο, respectively, indicating that the central ring is almost normal to both adjacent rings. The pendant C12 alkyl chain adopts an all-anti conformation. In the crystal, weak C-H⋯O hydrogen bonds connect the mol-ecules, forming S(7) chains propagating along the [010] direction. The packing is consolidated by C-F⋯π inter-actions and weak π-π stacking. The Hirshfeld surface analysis reveals that the major contributions to the two-dimensional fingerprint plots are from H⋯H (45%),F⋯H/H⋯F (18.5%), O⋯H/H⋯O (9.7%), C⋯H/H⋯C (9.4%), F⋯C/C⋯F (7.3%), and F⋯F (1.9%) contacts. An energy framework calculation shows that dispersion energy (-383.4 kJ mol-1) makes by far the largest contribution.

4-[(2,3,4,5,6-五氟-苯氧基)碳基]苯基4-(十二氧基)苯甲酸酯的合成与结构
在标题化合物C32H33F5O5中,中心羰基-苯基环与外围全氟苯氧和(十二烷基氧基)苯甲酸酯环之间的二面角分别为85.24(2)和78.98 (2)ο,表明中心环与相邻环几乎垂直。垂下的C12烷基链为全反构象。在晶体中,弱的C-H⋯O氢键连接分子,形成沿[010]方向传播的S(7)链。填料是通过C-F π相互作用和弱π-π堆积来巩固的。Hirshfeld表面分析显示,对二维指纹图谱的主要贡献来自H⋯H(45%)、F⋯H/H⋯F(18.5%)、O⋯H/H⋯O(9.7%)、C⋯H/H⋯C(9.4%)、F⋯C/C⋯F(7.3%)和F⋯F(1.9%)接触。能量框架计算表明,色散能(-383.4 kJ mol-1)是迄今为止最大的贡献。
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
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.
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