M. Nilofarnissa, S. Banumathi, D. Velmurugan, N. Ramasubbu: The Crystal and Molecular Structure of tert-Butoxycarbonyl - α-aminoisobutyryl - isoleucyl

Crystal Research and Technology

Cryst. Res. Technol. 35 (2000) 333 - Abstract -

M. Nilofarnissa, S. Banumathi, D. Velmurugan, N. Ramasubbu*

Department of Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai, India
*Department of Oral Pathology, New Jersey Dental School, University of Medicine and Dentistry, Newark, USA

The Crystal and Molecular Structure of tert-Butoxycarbonyl - α-aminoisobutyryl - isoleucyl - methylester

The crystal structure of the synthetic peptide Boc – Aib – Ile - OMe (C₁₆H₃₀N₂O₅) has been determined from three-dimensional X – ray diffraction data. The peptide crystallizes in triclinic space group P1 with a = 9.570(9), b = 10.261(7), c = 10.610(2) Å , α= 101.9(0), β = 91.7(0), γ = 98.6(0)° V = 1006.1(12) Å³, Z = 2, D_calc = 1.09 Mg m^-3. The structure was solved by direct methods and refined by full-matrix least-squares method to an R value of 0.072 (&lamda; = 1.5418Å). The conformation of Aib residue in molecule A is αL and in molecule B is αR. The Ile residue in molecule A adopts folded conformation, while in molecule B it is in the extended region. The peptide units are trans and show significant deviations from planarity.

Keywords: crystal structure

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