Abstract
C22N2O5H32,M r =404.5, monoclinic,C2,a=21.781(5),b=5.065(1),c=22.333(4)Å,β=112.81(2)°,V=2271.1(9)Å3,D calc=1.148 g cm3, λ(CuK α)=1.5418 Å,μ=5.89 cm−1,F(000)=848, room temperature,R=0.058 for 2178 unique reflections [I≥2.5σ(I)]. The peptide linkage is in thetrans conformation. The molecule adopts theβ-sheet structure. The crystal structure is stabilized by a three-dimensional network of N-H⋯O and C-H⋯O hydrogen bonds.
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References
Benedetti, E., Pedone, C., Toniolo, C., Nemathy, G., Pottle, M. S., and Scheraga, H. A. (1980)Int. J. Peptide Protein Res. 16, 156–172.
Benedetti, E., Morelli, G., Nemathy, G., and Scheraga, H. A. (1983)Int. J. Peptide Protein Res. 22, 1–15.
Chothia, C., and Janin, J. (1982)Biochemistry 21, 3955–3965.
Chou, P. Y., and Fasmen, G. D. (1978)Advan. Enzymol. 47, 45–108.
Desiraju, G. R. (1989) Materials Science Monographs, 54Crystal engineering: The design of organic solids, (Elsevier Science Publishers B.V., New York).
Enraf-Nonius (1978) Structure Determination Package. (Enraf-Nonius, Delft, Netherlands).
International Tables for X-ray Crystallography (1974) Vol. IV, (Kynoch Press). (Birmingham, present distributor Kluwer Academic Publishers, Dordrecht).
IUPAC-IUB Commission on Biochemical Nomanclature (1970)J. Mol. Biol. 52, 1–17.
Marsh, R. E., and Donohue, J. (1967)Adv. Protein Chem. 22, 235–256.
Motherwell, W. P. S., and Clegg, W. (1978)PLUTO program for plotting molecular and crystal structures. (University of Cambridge, England).
Nardelli, M. (1983)Comput. Chem. 7, 95–98.
Ramanadham, M., and Chidambaram, R. (1978) InAdvances in crystallography R. Srinivasan (eds.), pp. 81–103. (Oxford & IBH publishing Co., New Delhi).
Schulz, G. E., and Schirmer, R. H. (1978)Principle of protein structure. (Springer-Verlag, New York).
Sheldrick, G. M. (1976)SHELX76. Program for crystal structure determination. (University of Cambridge, England).
Sheldrick, G. M. (1985) in Crystallographic Computing Sheldrick, G. M., Kruger, C., and Goddard, R. (eds), Vol. 3. (Oxford University Press, Oxford), pp. 175–189.
Sugino, H., Tanaka, I., and Ashida, T. (1978)Bull. Chem. Soc. Japan. 51, 2855–2861.
Taylor, R., and Kennard, O. (1982)J. Am. Chem. Soc. 104, 5063–5070.
Torii, K., and Iitaka, Y. (1971)Acta Cryst. B 21, 2237–2246.
Yamada, Y., Tanaka, I., and Ashida, T. (1980)Acta Cryst. B 36, 331–335.
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Sukumar, N., Ponnuswamy, M.N. & Jayakumar, R. Crystal structure and conformation of N-(t-butoxycarbonyl)-L-isoleucyl-L-alanine benzylester. Journal of Crystallographic and Spectroscopic Research 23, 769–772 (1993). https://doi.org/10.1007/BF01247238
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DOI: https://doi.org/10.1007/BF01247238