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1,3 - 二甲氧基 - 2,3 - 二氢 - 1H - 异吲哚 - 2 - 碳硫酰胺

1,3-Dimeth-oxy-2,3-dihydro-1H-isoindole-2-carbothio-amide.

作者信息

Maliha Bushra, Tariq Muhammad Ilyas, Tahir M Nawaz, Hussain Ishtiaq, Ali Muhammad

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Dec 6;65(Pt 1):o41. doi: 10.1107/S1600536808040075.

DOI:10.1107/S1600536808040075
PMID:21581684
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2967958/
Abstract

In the mol-ecule of the title compound, C(11)H(14)N(2)O(2)S, the five-membered ring adopts an envelope conformation and an intramolecular N-H⋯O hydrogen bond occurs. Intra-molecular N-H⋯O, C-H⋯S and C-H⋯N hydrogen bonds result in the formation of two five- and one six-membered rings, having twisted conformations. In the crystal structure, inter-molecular N-H⋯O, N-H⋯S and C-H⋯S hydrogen bonds link the mol-ecules, forming polymeric sheets. The π-π contacts between the isoindole ring systems, [centroid-centroid distances = 3.5883 (8) and 4.0619 (8) Å] may further stabilize the structure. A C-H⋯π inter-actions also occur.

摘要

在标题化合物C(11)H(14)N(2)O(2)S的分子中,五元环呈信封构象,且存在分子内N-H⋯O氢键。分子内N-H⋯O、C-H⋯S和C-H⋯N氢键导致形成两个呈扭曲构象的五元环和一个六元环。在晶体结构中,分子间N-H⋯O、N-H⋯S和C-H⋯S氢键连接分子,形成聚合物片层。异吲哚环系统之间的π-π接触[质心-质心距离 = 3.5883 (8) 和4.0619 (8) Å]可能进一步稳定该结构。还存在C-H⋯π相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db61/2967958/d4b2a8e810bd/e-65-00o41-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db61/2967958/a2ba1dbd7f0e/e-65-00o41-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db61/2967958/d4b2a8e810bd/e-65-00o41-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db61/2967958/a2ba1dbd7f0e/e-65-00o41-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db61/2967958/d4b2a8e810bd/e-65-00o41-fig2.jpg

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