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Crystal structure of 1-methylimidazole 3-oxide monohydrate.

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.

SUBMITTER: Frampton CS

PROVIDER: S-EPMC5347057 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature

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Crystal structure of 1-methylimidazole 3-oxide monohydrate.

Frampton Christopher S CS Murray James I JI Spivey Alan C AC

Acta crystallographica. Section E, Crystallographic communications 20170214 Pt 3

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 c ...[more]

PMID: 28316812

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