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3,5-二溴-4-氰基苯甲酸甲酯和3,5-二溴-4-异氰基苯甲酸甲酯的晶体结构

Crystal structures of methyl 3,5-di-bromo-4-cyano-benzoate and methyl 3,5-di-bromo-4-iso-cyano-benzoate.

作者信息

Noland Wayland E, Herzig Ryan J, Engwall Abigail J, Jensen Renee C, Tritch Kenneth J

机构信息

Department of Chemistry, University of Minnesota, 207 Pleasant St SE, Minneapolis, MN 55455, USA.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 Feb 13;74(Pt 3):345-348. doi: 10.1107/S2056989018002256. eCollection 2018 Mar 1.

DOI:10.1107/S2056989018002256
PMID:29765720
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5947800/
Abstract

The title crystals, CHBrNO, are the first reported 2,6-dihalophenyl cyanide-isocyanide pair that have neither three- nor two-dimensional isomorphism. Both crystals contain contacts between the carbonyl O atom and a Br atom. In the crystal of the cyanide, (10) inversion dimers form based on C≡N⋯Br contacts, a common packing feature in this series of crystals. In the isocyanide, the corresponding N≡C⋯Br contacts are not observed. Instead, the iso-cyano C atom forms contacts with the meth-oxy C atom. RNC was refined as a two-component pseudo-merohedral twin.

摘要

标题晶体CHBrNO是首次报道的既不存在三维同构也不存在二维同构的2,6 - 二卤代苯基氰化物 - 异氰化物对。两种晶体中均存在羰基O原子与Br原子之间的接触。在氰化物晶体中，基于C≡N⋯Br接触形成了(10)个反演二聚体，这是该系列晶体中常见的堆积特征。在异氰化物中，未观察到相应的N≡C⋯Br接触。相反，异氰基C原子与甲氧基C原子形成接触。RNC被精修为双组分假半面体孪晶。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/766cec906dfb/e-74-00345-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/79bf126b61c5/e-74-00345-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/4a34d9c1dda9/e-74-00345-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/323c471a198e/e-74-00345-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/22dc32838691/e-74-00345-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/665c5a4797a0/e-74-00345-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/8a3339e6ab82/e-74-00345-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/766cec906dfb/e-74-00345-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/79bf126b61c5/e-74-00345-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/4a34d9c1dda9/e-74-00345-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/323c471a198e/e-74-00345-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/22dc32838691/e-74-00345-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/665c5a4797a0/e-74-00345-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/8a3339e6ab82/e-74-00345-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f81a/5947800/766cec906dfb/e-74-00345-fig7.jpg

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