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3-(2,4-二氯苯基)-1,5-二-2-呋喃基戊烷-1,5-二酮

3-(2,4-Dichloro-phen-yl)-1,5-di-2-furylpentane-1,5-dione.

作者信息

Fun Hoong-Kun, Kia Reza, Patil P S, Dharmaprakash S M

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Jan 17;65(Pt 2):o336-7. doi: 10.1107/S1600536809001548.

Abstract

In the title compound, C(19)H(14)Cl(2)O(4), intra-molecular C-H⋯O and C-H⋯Cl hydrogen bonds generate S(6) and S(5) ring motifs, respectively. In the crystal structure, inter-molecular C-H⋯O inter-actions between symmetry-related mol-ecules involving two methyl-ene groups and an O atom as a bifurcated acceptor generate an R(2) (1)(6) ring motif. In the mol-ecule, one of the furan rings is rotationally disordered by approximately 180° about the single C-C bond to which it is attached; the refined site-occupancy factors are 0.505 (7) and 0.495 (7). The major component of the disordered furan ring and the benzene ring form a dihedral angle of 88.8 (4)°. The dihedral angle between the major disorder component and the other furan ring is 81.9 (4)°. In addition, the crystal structure is stabilized by further inter-molecular C-H⋯O (×2) hydrogen bonds and C-H⋯π inter-actions.

摘要

在标题化合物C₁₉H₁₄Cl₂O₄中,分子内的C—H⋯O和C—H⋯Cl氢键分别生成S(6)和S(5)环 motif。在晶体结构中,对称相关分子之间涉及两个亚甲基和一个作为分叉受体的O原子的分子间C—H⋯O相互作用生成一个R₂²(6)环 motif。在分子中,其中一个呋喃环围绕其连接的单C—C键旋转无序约180°;精修的占有率因子为0.505 (7)和0.495 (7)。无序呋喃环的主要组分与苯环形成的二面角为88.8 (4)°。主要无序组分与另一个呋喃环之间的二面角为81.9 (4)°。此外,晶体结构通过进一步的分子间C—H⋯O(×2)氢键和C—H⋯π相互作用得以稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/11b1/2968225/b15f22d6b96d/e-65-0o336-fig1.jpg

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