Crystal and Molecular Structure of 1-Azabicyclo[3.3.3]undecane Hydrochloride. Correlation of Some Molecular Dimensions with Spectroscopic Properties

Andrew H.J. Wang, Roger J. Missavage, Stephen R. Byrn, Iain C. Paul

研究成果: 雜誌貢獻文章同行評審

53 引文 斯高帕斯(Scopus)

摘要

The crystal structure of the hydrochloride salt of 1-azabicyclo[3.3.3]undecane has been determined on the basis of 1664 nonzeoo intensities measured on a diffractometer. The crystals are triclinic with a = 10.830 (8) Å, b = 7.122 (6) Å, c = 7.014 (3) Å, a = 97° 58′ (4′), β =90° 24′(4′), and γ = 96° 17′(4′). The space group is and there are two molecules of C10H20NCl in the unit cell. The structure, including hydrogen atoms, has been refined by full-matrix least-squares methods to an R factor of 0.047. The cation has effective but noncrystallographic C3 symmetry. The three constituent eightmembered rings are in the boat-chair (BC) conformation with the detailed geometry being a compromise between torsional, bond angle, and transannular H—H nonbonded effects. The C–C–C, C–N–C, and N–C–C bond angles are all increased above tetrahedral values. The large angles in the cation can be correlated with the uv spectrum and J13C–H coupling constant at the methine carbon atom of the free base. There is an N+–H—Cl hydrogen bond of length 2.978 (3) Å.

原文英語
頁(從 - 到)7100-7104
頁數5
期刊Journal of the American Chemical Society
94
發行號20
DOIs
出版狀態已發佈 - 10月 1 1972
對外發佈

ASJC Scopus subject areas

  • 催化
  • 一般化學
  • 生物化學
  • 膠體和表面化學

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