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4-溴-2-甲酰基-1-对甲苯磺酰基-1-吡咯、()-4-溴-2-(2-硝基乙烯基)-1-对甲苯磺酰基-1-吡咯和6-(4-溴-1-对甲苯磺酰基吡咯-2-基)-4,4-二甲基-5-硝基己烷-2-酮的晶体结构

Crystal structures of 4-bromo-2-formyl-1-tosyl-1-pyrrole, ()-4-bromo-2-(2-nitro-vin-yl)-1-tosyl-1-pyrrole and 6-(4-bromo-1-tosyl-pyrrol-2-yl)-4,4-dimethyl-5-nitro-hexan-2-one.

作者信息

Kingsbury Christopher J, Sample Harry C, Senge Mathias O

机构信息

Chair of Organic Chemistry, School of Chemistry, Trinity Biomedical Science Institute, 152-160 Pearse Street, Trinity College Dublin, The University of Dublin, Dublin 2, Ireland.

出版信息

Acta Crystallogr E Crystallogr Commun. 2021 Mar 5;77(Pt 4):341-345. doi: 10.1107/S2056989021002280. eCollection 2021 Apr 1.

Abstract

The crystal structures of three inter-mediate compounds in the synthesis of 8-bromo-2,3,4,5-tetra-hydro-1,3,3-tri-methyl-dipyrrin are reported; 4-bromo-2-formyl-1-tosyl-1-pyrrole, CHBrNOS, ()-4-bromo-2-(2-nitro-vin-yl)-1-tosyl-1-pyrrole, CHBrNOS, and 6-(4-bromo-1-tosyl-pyrrol-2-yl)-4,4-dimethyl-5-nitro-hexan-2-one, CHBrNOS. The compounds show multitudinous inter-molecular C-H⋯O inter-actions, with bond distances and angle consistent in the series and within expectations, as well as varied packing types. The merits of collecting data beyond the standard resolution usually reported for small mol-ecules are discussed.

摘要

报道了8-溴-2,3,4,5-四氢-1,3,3-三甲基二吡咯合成过程中三种中间化合物的晶体结构;4-溴-2-甲酰基-1-对甲苯磺酰基-1-吡咯(CHBrNOS)、()-4-溴-2-(2-硝基乙烯基)-1-对甲苯磺酰基-1-吡咯(CHBrNOS)和6-(4-溴-1-对甲苯磺酰基吡咯-2-基)-4,4-二甲基-5-硝基己-2-酮(CHBrNOS)。这些化合物表现出众多分子间C-H⋯O相互作用,键长和键角在该系列中一致且符合预期,同时还具有不同的堆积类型。讨论了收集超出小分子通常报道的标准分辨率数据的优点。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/87f2/8025855/fefc643e00d2/e-77-00341-fig1.jpg

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