STRUCTURE OF 4(5)-NITROIMIDAZOLE AT 100-K

Authors
DEBONDT HL RAGIA E BLATON NM PEETERS OM DERANTER CJ
Citation
Hl. Debondt et al., STRUCTURE OF 4(5)-NITROIMIDAZOLE AT 100-K, Acta crystallographica. Section C, Crystal structure communications, 49, 1993, pp. 693-695
Citations number
24
Categorie Soggetti
Crystallography
Journal title
Acta crystallographica. Section C, Crystal structure communications → ACNP
ISSN journal
01082701
Volume
49
Year of publication
1993
Part
4
Pages
693 - 695
Database
ISI
SICI code
0108-2701(1993)49:<693:SO4A1>2.0.ZU;2-6
Abstract
4(5)-Nitroimidazole, C3H3N3O2, M(r) = 113.08, monoclinic, P2(1)/n, a = 6.9559 (4), b = 9.9130 (6), c = 7.3045(4) angstrom, beta = 119.41(4)d egrees, V= 438.8 (4) angstrom3, Z = 4, D(m)(293 K) = 1.64, D(x) = 1.71 17 Mg m-3, lambda(Mo Kalpha) = 0.71069 angstrom, mu = 0.1367 mm-1, F(0 00) = 232, T = 100 K. Final R = 0.024 for 633 unique observed [F great er-than-or-equal-to 4sigma(F)] reflections. The molecules are planar a nd are stacked in planes almost parallel to the bc plane. These molecu lar layers are built up by three hydrogen bonds. 4-5-tautomerism is di scussed.