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2-氧代-2-色烯-7-基 4-氟苯甲酸酯的晶体结构

Crystal structure of 2-oxo-2-chromen-7-yl 4-fluoro-benzoate.

作者信息

Abou Akoun, Yoda Jules, Djandé Abdoulaye, Coussan Stéphane, Zoueu T Jérémie

机构信息

Unité Mixte de Recherche et d'Innovation en Electronique et d'Electricité Appliqueés (UMRI EEA), Equipe de Recherche: Instrumentation Image et Spectroscopie (L2IS), DFR-GEE, Institut National Polytechnique Félix Houphouët-Boigny (INPHB), BP 1093 Yamoussoukro, Côte d'Ivoire.

Laboratoire de Chimie Moléculaire et de Matériaux (LCMM), Equipe de Chimie Organique et de Phytochimie, Université Ouaga I Pr Joseph KI-ZERBO, 03 BP 7021 Ouagadougou 03, Burkina Faso.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 Apr 27;74(Pt 5):761-765. doi: 10.1107/S205698901800614X. eCollection 2018 May 1.

DOI:10.1107/S205698901800614X
PMID:29850108
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5947504/
Abstract

In the title compound, CHFO, (I), the benzene ring is oriented at an acute angle of 59.03 (15)° relative to the coumarin plane (r.m.s deviation = 0.009 Å). This conformation of (I) is stabilized by an intra-molecular C-H⋯O hydrogen bond, which closes a five-membering ring. In the crystal, mol-ecules of (I) form infinite zigzag chains along the axis direction, linked by C-H⋯O hydrogen bonds. Furthermore, the crystal structure is supported by π-π stacking inter-actions between neighbouring pyrone and benzene or coumarin rings [centroid-centroid distances in the range 3.5758 (18)-3.6115 (16) Å], as well as C=O⋯π inter-actions [O⋯centroid distances in the range 3.266 (3)-3.567 (3) Å]. The theoretical data for (I) obtained from quantum chemical calculations are in good agreement with the observed structure, although the calculated C-O-C-C torsion angle between the coumarin fragment and the benzene ring (73.7°) is somewhat larger than the experimental value [63.4 (4)°]. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.

摘要

在标题化合物CHFO（I）中，苯环相对于香豆素平面以59.03（15）°的锐角取向（均方根偏差 = 0.009 Å）。（I）的这种构象通过分子内C-H⋯O氢键得以稳定，该氢键形成了一个五元环。在晶体中，（I）分子沿轴方向形成无限之字形链，通过C-H⋯O氢键相连。此外，晶体结构由相邻吡喃酮环与苯环或香豆素环之间的π-π堆积相互作用[质心-质心距离在3.5758（18）-3.6115（16）Å范围内]以及C=O⋯π相互作用[O⋯质心距离在3.266（3）-3.567（3）Å范围内]支撑。从量子化学计算获得的（I）的理论数据与观测结构吻合良好，尽管计算得到的香豆素片段与苯环之间的C-O-C-C扭转角（73.7°）略大于实验值[63.4（4）°]。 Hirshfeld表面分析已用于确认和量化超分子相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8363/5947504/ed94b6a4e90a/e-74-00761-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8363/5947504/9351e52012f3/e-74-00761-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8363/5947504/bd0d35dc2e14/e-74-00761-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8363/5947504/1c12970430db/e-74-00761-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8363/5947504/209b1bbb3366/e-74-00761-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8363/5947504/588df9bd53e3/e-74-00761-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8363/5947504/ed94b6a4e90a/e-74-00761-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8363/5947504/9351e52012f3/e-74-00761-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8363/5947504/bd0d35dc2e14/e-74-00761-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8363/5947504/1c12970430db/e-74-00761-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8363/5947504/209b1bbb3366/e-74-00761-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8363/5947504/588df9bd53e3/e-74-00761-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8363/5947504/ed94b6a4e90a/e-74-00761-fig6.jpg

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