Methylnaltrexone bromide methanol monosolvate

  • Xinbo Zhou
  • Song Li
  • Zhibing Zheng
  • Xu Cai
  • Guoqing Li
Publication date
March 2012
Publisher
International Union of Crystallography (IUCr)
Journal
Acta Crystallographica Section E Structure Reports Online

Abstract

In the title compound [systematic name: (4R,4aS,7aR,12bS)-3-cyclopropylmethyl-4a,9-hydroxy-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide methanol monosolvate], C21H26NO4+·Br−·CH3OH, two of the three six-membered rings adopt chair conformations while the third, which contains a C=C double bond, adopts an approximate half-boat conformation. The 2,3-dihydrofuran ring adopts an envelope conformation. In the crystal, the components are linked by O—H...O and O—H...Br hydrogen bonds. The absolute stereochemistry was inferred from one of the starting materials

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Topics

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methanolChemical substance
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bromideChemical substance
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2,3-dihydrofuranChemical substance
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hydrogenChemical substance
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