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6-硝基-2,3-二氢-1H-吡咯并-[2,1-c][1,4]苯并二氮杂卓-5,11(10H,11aH)-二酮

6-Nitro-2,3-dihydro-1H-pyrrolo-[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione.

作者信息

Jebani Abdessamad, Zouihri Hafid, El Hakmaoui Ahmed, Lazar Saïd, Akssira Mohamed

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o2003. doi: 10.1107/S1600536811024500. Epub 2011 Jul 9.

DOI:10.1107/S1600536811024500
PMID:22091037
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3213458/
Abstract

In the two mol-ecules of the asymmetric unit of the title compound, C(12)H(11)N(3)O(4), the seven-membered diazepine ring adopts a boat conformation (with the two phenyl-ene C atoms representing the stern and the methine C atom the prow). The five-membered pyrrole ring, which has an envelope conformation, makes dihedral angles of 60.47 (10) and 54.69 (9)° with the benzene ring of the benzodiazepine unit in the two mol-ecules. In the crystal, inter-molecular N-H⋯O hydrogen bonds and π-π stacking inter-actions [centroid-centroid distance = 3.8023 (7)-3.8946 (7) Å] lead to the formation of a three-dimensional framework.

摘要

在标题化合物C(12)H(11)N(3)O(4)的不对称单元的两个分子中，七元二氮杂卓环呈船式构象（两个亚苯基C原子代表船尾，次甲基C原子代表船头）。具有信封式构象的五元吡咯环与两个分子中苯并二氮杂卓单元的苯环形成的二面角分别为60.47 (10)°和54.69 (9)°。在晶体中，分子间的N-H⋯O氢键和π-π堆积相互作用[质心-质心距离 = 3.8023 (7)-3.8946 (7) Å]导致形成三维框架。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4d65/3213458/649ce2006bf1/e-67-o2003-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4d65/3213458/ea6b86174bac/e-67-o2003-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4d65/3213458/649ce2006bf1/e-67-o2003-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4d65/3213458/ea6b86174bac/e-67-o2003-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4d65/3213458/649ce2006bf1/e-67-o2003-fig2.jpg

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