Crystal structures of methyl 3,5-dibromo-4-cyanobenzoate and methyl 3,5-dibromo-4-isocyano-benzoate

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

Research output: Contribution to journalArticle

Abstract

The title crystals, C9H5Br2NO2, 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, R 2 2(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 isocyano C atom forms contacts with the methoxy C atom. RNC was refined as a two-component pseudo-merohedral twin.

Original languageEnglish (US)
Pages (from-to)345-348
Number of pages4
JournalActa Crystallographica Section E: Crystallographic Communications
Volume74
DOIs
StatePublished - Jan 1 2018

Keywords

  • C=O. . .Br contacts
  • C≡N. . .Br contacts
  • N≡C. . .C contacts
  • crystal structure
  • isocyanide
  • nitrile

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