Stereochemical studies. 124.* structures of (I) cis- and (II) trans-Decahydroquinazoline-2-spiro-1′-cyclonexan-4-one

Agneš Kapor, Béla Ribár, Csaba Mèszáros, Ferenc Fülöp, Gábor Bernáth

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

C13H22N2O, Mr = 222·32. The title compound has two conformations, cis (I) and trans (II). Compound (I): monoclinic, P2x/c, a = 10·859 (2), b = 10·745 (3), c = 10·975 (2) Å, β = 101·13 (3)°, V = 1256·5 (3) Å3, Z = 4, Dx = 1·175 Mg m-3, m.p. 428-429 K, λ(Mo Kα) = 0-71069 Å μ = 0070 mm -1, F(000) = 488, T=293 K, final R = 0·058 for 1735 reflections with I > 2·5σ(I). Compound (II): triclinic, P1̄, a= 11·836(1), b = 9·879(1), c = 5·726 (2) Å, α = 101·23(1), β = 103·08(1), γ = 94·02(1)°, V= 635·1 (1)Å3, Z = 2, D x= 1·162 Mg m-3, m.p. = 471-472 K, λ(Cu Kα) = 1·54178 Å, μ = 0·505mm-1, F(000) = 244, 7=293 K, final R = 0·044 for 1792 reflections with I > 1·5σ(I). The molecules in the two compounds have the expected bond lengths and angles and form dimers connected through N - H·· ·O hydrogen bonds with the following lengths and angles: N3···OH = 2·868 (3), H3···O11 = 2·056 (32) Å, ∠ N3 - H3···OH = 165·0(31)° in compound (I), and 2·861(2), 1·979 (24) Å, 173·3(21)°, respectively, in compound (II). The conformation of the pyrimidine ring is 1H6 in both compounds.

Original languageEnglish
Pages (from-to)2632-2635
Number of pages4
JournalActa Crystallographica Section C: Crystal Structure Communications
Volume47
Issue number12
DOIs
Publication statusPublished - Dec 1 1991

    Fingerprint

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

Cite this