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含九元环的9-甲氧基-3,4,5,6-四氢-1-苯并[h]吖啶-2,7-二酮及其母体四氢咔唑的光谱、晶体学和 Hirshfeld 表面表征

Spectroscopic, crystallographic, and Hirshfeld surface characterization of nine-membered-ring-containing 9-meth-oxy-3,4,5,6-tetra-hydro-1-benzo[]azonine-2,7-dione and its parent tetra-hydro-car-ba-zole.

作者信息

Flores Maritza J, Mai Brandon, Tanski Joseph M

机构信息

Department of Chemistry, Vassar College, Poughkeepsie, NY 12604, USA.

出版信息

Acta Crystallogr E Crystallogr Commun. 2023 Aug 23;79(Pt 9):831-836. doi: 10.1107/S2056989023007259. eCollection 2023 Sep 1.

DOI:10.1107/S2056989023007259
PMID:37693673
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10483559/
Abstract

9-Meth-oxy-3,4,5,6-tetra-hydro-1-benzo[]azonine-2,7-dione, CHNO, (I), and 6-meth-oxy-1,2,3,4-tetra-hydro-car-ba-zole, CHNO, (II), represent the structures of a benzoazonine that contains a nine-membered ring and its parent tetra-hydro-car-ba-zole. The mol-ecules of (I) pack together strong amide N-H⋯O hydrogen bonding and weak C-H⋯O inter-actions, whereas the parent tetra-hydro-car-ba-zole (II) packs with C/N-H⋯π inter-actions, as visualized by Hirshfeld surface characterization.

摘要

9-甲氧基-3,4,5,6-四氢-1-苯并[ ]氮杂环辛烷-2,7-二酮，化学式为C₉H₉NO₂，（I），以及6-甲氧基-1,2,3,4-四氢咔唑，化学式为C₉H₉NO，（II），分别代表了含有九元环的苯并氮杂环辛烷及其母体四氢咔唑的结构。通过Hirshfeld表面表征可知，（I）的分子通过强的酰胺N-H⋯O氢键和弱的C-H⋯O相互作用堆积在一起，而母体四氢咔唑（II）则通过C/N-H⋯π相互作用堆积。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/ed8ced701a0e/e-79-00831-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/6e9c38a72858/e-79-00831-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/831d60b92dc3/e-79-00831-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/8b2a3b780e8f/e-79-00831-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/e4213524beb8/e-79-00831-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/004682bb1e3e/e-79-00831-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/cd418ebb5ebf/e-79-00831-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/d102308ac591/e-79-00831-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/ed8ced701a0e/e-79-00831-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/6e9c38a72858/e-79-00831-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/831d60b92dc3/e-79-00831-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/8b2a3b780e8f/e-79-00831-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/e4213524beb8/e-79-00831-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/004682bb1e3e/e-79-00831-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/cd418ebb5ebf/e-79-00831-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/d102308ac591/e-79-00831-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76a8/10483559/ed8ced701a0e/e-79-00831-fig8.jpg

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