甲基2-(2h -1,3-苯二酚-5-基)-7,9-二溴-8-氧-1-氧-螺-[4.5]十-2,6,9-三烯-3-羧基酸酯的晶体结构。

IF 0.9
Lucimara Julio Martins, Deborah de Alencar Simoni, Ricardo Aparicio, Fernando Coelho
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引用次数: 1

摘要

标题化合物C18H12Br2O6是由Morita-Baylis-Hillman加合物合成的。它包含溴化螺己二烯酮部分,这类化合物具有典型的生物活性。溴化环六烯二酮和中心五元环均接近平面(均方根偏差分别为0.044和0.016 Å),几乎垂直取向[面间角= 89.47(5)°]。对于中心五元环,溴化环六烯酮环、苯二酚环和羧酸酯片段的C-O-C-C、O-C-C-C和C-C-C-O二面角分别为-122.11(8)、-27.20(11)和-8.40(12)°。分子内出现C-H⋯O氢键。在晶体中,分子由非经典的C-H⋯O和C-H⋯Br氢键连接,导致分子包装,其中溴化环处于头对头方向,形成平行于b轴的标记良好的平面。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Crystal structure of methyl 2-(2H-1,3-benzodioxol-5-yl)-7,9-di-bromo-8-oxo-1-oxa-spiro-[4.5]deca-2,6,9-triene-3-car-boxyl-ate.

The title compound, C18H12Br2O6, was synthesized from Morita-Baylis-Hillman adducts. It incorporates the bromin-ated spiro-hexa-dienone moiety typically exhibited by compounds of this class that exhibit biological activity. Both the brominated cyclo-hexa-dienone and the central five-membered rings are nearly planar (r.m.s. deviations of 0.044 and 0.016 Å, respectively), being almost perpendicularly oriented [inter-planar angle = 89.47 (5)°]. With respect to the central five-membered ring, the brominated cyclo-hexa-dienone ring, the benzodioxol ring and the carboxyl-ate fragment make C-O-C-C, O-C-C-C and C-C-C-O dihedral angles of -122.11 (8), -27.20 (11) and -8.40 (12)°, respectively. An intra-molecular C-H⋯O hydrogen bond occurs. In the crystal, mol-ecules are linked by non-classical C-H⋯O and C-H⋯Br hydrogen bonds resulting in a molecular packing in which the brominated rings are in a head-to-head orientation, forming well marked planes parallel to the b axis.

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来源期刊
自引率
33.30%
发文量
0
审稿时长
1.3 months
期刊介绍: Acta Crystallographica Section E: Structure Reports Online is the IUCr highly popular open-access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal-organic and organic crystal structure determinations. The electronic submission, validation, refereeing and publication facilities of the journal ensure very rapid and high-quality publication, whilst key indicators and validation reports provide measures of structural reliability. In 2009, the journal published over 4000 structures. The average publication time is less than one month.
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