The crystal and molecular structure of β-(pyrazolyl-3)-L-alanine

Nadrian Seeman, E. L. McGandy, R. D. Rosenstein

Research output: Contribution to journalArticle

Abstract

The crystal structure of β-(pyrazolyl-3)-L-alanine, CHCHNHNCCH 2CH(NH 3 +)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 P2 1, with two molecules in the unit cell; D x = 1.451 g cm -3and D m = 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
StatePublished - 1972

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R Factors
Molecular Structure
Least-Squares Analysis
Alanine
Molecular structure
Protons
Hydrogen
Ethanol
Nitrogen
Crystal structure
Crystals
Temperature
Water
Diffractometers
Lattice constants
Hydrogen bonds
Atoms
Molecules
carboxyl radical
pyrazole

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

The crystal and molecular structure of β-(pyrazolyl-3)-L-alanine. / Seeman, Nadrian; McGandy, E. L.; Rosenstein, R. D.

In: Journal of the American Chemical Society, Vol. 94, No. 5, 1972, p. 1717-1720.

Research output: Contribution to journalArticle

Seeman, Nadrian ; McGandy, E. L. ; Rosenstein, R. D. / The crystal and molecular structure of β-(pyrazolyl-3)-L-alanine. In: Journal of the American Chemical Society. 1972 ; Vol. 94, No. 5. pp. 1717-1720.
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