2-Butyl-11-phenyl-5,10-dihydro-1H-benzo[e]imidazo[1,5-a][1,4]diazepine-1, 3(2H)-dione

Gary S. Nichol, Steven Gunawan, Justin Dietrich, Christopher Hulme

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

The title compound, C21H21N3O2, was obtained following a five-step synthetic procedure yielding weakly diffracting rod and needle-shaped crystals which crystallized concomitantly. Structural analysis of a rod-shaped crystal showed that the central seven-membered heterocyclic ring adopts a conformation that is perhaps best described as a distorted boat, with the H-bearing (CH2 and NH) atoms lying well out of the least-squares mean plane fitted through the other five atoms in the ring (r.m.s. deviation 0.075 Å). In the crystal, the compound packs as a twisted chain, which propagates along the b axis by means of an R 12(6) motif formed by one of the carbonyl O atoms acting as a bifurcated acceptor in an N - H⋯O and C - H⋯O inter-action. No diffraction was observed from the needle-shaped crystals.

Original languageEnglish (US)
Pages (from-to)o625
JournalActa Crystallographica Section E: Structure Reports Online
Volume66
Issue number3
DOIs
StatePublished - 2010

Keywords

  • Data-to-parameter ratio = 11.4
  • Mean σ(C-C) = 0.004 Å
  • R factor = 0.065
  • Single-crystal X-ray study
  • T = 100 K
  • WR factor = 0.181

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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