The Crystal and Molecular Structure of β-(Pyrazolyl-3)-L-alanine

N. C. Seeman, E. L. McGandy, R. D. Rosenstein

Research output: Contribution to journalArticle

Abstract

The crystal structure of β-(pyrazolyl-3)-L-alanine, CHCHNHNCCH2CH(NH3+)COO–, has been solved using Patterson superposition techniques. Monoclinic crystals, obtained from an ethanol-water solution, had lattice constants at room temperature of a = 4.62 (2), b = 7.55 (2), c = 10.06 (2) Å, and β = 98.61 (1)°. The space group of the crystals was P21, with two molecules in the unit cell; Dx = 1.451 g cm–3 and Dm = 1.419 g cm–3. Intensity data were collected by a diffractometer; the structure was refined by full-matrix least squares to an R factor of 0.078. The structure has two separate regions: one hydrophilic, which makes use of all four possible hydrogen bonds, and the other hydrophobic, involving a characteristic (perpendicular) stacking of bases. The labile proton of the pyrazole ring has been located, associated with the nitrogen atom furthest from the alanyl moiety.

Original languageEnglish (US)
Pages (from-to)1717-1720
Number of pages4
JournalJournal of the American Chemical Society
Volume94
Issue number5
DOIs
StatePublished - Mar 1 1972

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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