Crystal structure of 1-methylimidazole 3-oxide monohydrate

Christopher S Frampton; James I Murray; Alan C Spivey

doi:10.1107/S2056989017002079

Crystal structure of 1-methylimidazole 3-oxide monohydrate

Acta Crystallogr E Crystallogr Commun. 2017 Feb 14;73(Pt 3):372-374. doi: 10.1107/S2056989017002079. eCollection 2017 Mar 1.

Authors

Christopher S Frampton¹, James I Murray², Alan C Spivey²

Affiliations

¹ Wolfson Centre for Materials Processing, Brunel University London, Kingston Lane, Uxbridge, UB8 3PH, UK.
² Department of Chemistry, South Kensington Campus, Imperial College London, London, SW7 2AZ, UK.

Abstract

1-Methylimidazole 3-N-oxide (NMI-O) crystallizes as a monohydrate, C₄H₆N₂O·H₂O, in the monoclinic space group P2₁ with Z' = 2 (mol-ecules A and B). The imidazole rings display a planar geometry (r.m.s. deviations = 0.0008 and 0.0002 Å) and are linked in the crystal structure into infinite zigzag strands of ⋯NMI-O(A)⋯OH₂⋯NMI-O(B)⋯OH₂⋯ units by O-H⋯O hydrogen bonds. These chains propagate along the b-axis direction of the unit cell.

Keywords: 1-methyl-2H-imidazole 3-N-oxide; aryl N-oxides; catalysis; crystal structure; hydrate; hydrogen bonding.