Tetrameric cytosinyl-L-isoleucine decahydrates

This study was supported by the Grant-in-Aid for Scientific Research 07672427 from the Ministry of Education, Science, Sports and Culture.

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ORTEP-III (Burnett, 1996) drawing
A hybrid dipeptide, cytosinyl-L-isoleucine (C-Ile), was crystallized in a decahydrates form. There are four independent molecules in asymmetric unit, and their conformations are similar to each other. The water molecules are bridging H-bonds among the dipeptides. Four C-Ile molecules are independed by the highly networked H-bonds.

Paper: Cytosine and isoleucine hybrid dipeptide; structure of tetrameric cytosinyl-L-isoleucine decahydrates
Mitsunobu Doi, Kazuhito Tsunemiti, Akiko Asano, Mariko Tarui and Toshimasa Ishida
Acta Crystallogr. Sect.C. in submittion.

Related hybrid dipeptides:
C-Trp (cytosinyl-L-tryptophan)
C-Ala (cytosinyl-L-alanine)
C-Tyr (cytosinyl-L-tyrosine)
C-Phe (cytosinyl-L-phenylalanine)
C-Asp (cytosinyl-L-asparadic acid)
C-Ser (cytosinyl-L-serine)

X-Ray Data Summary

formula4(C13 H19 N4 O4)*9.5(H2 O)
space groupC2221
Cell Crystal
a (Ang) 14.190(3) descriptionplate
b (Ang) 57.435(10) colour colorless
c (Ang) 17.4063(18)size (mm) 0.60x0.12x0.08
alpha (deg) 90.0 Dx (g/ml) 1.266
beta (deg) 90.0 F(000) 5784
gamma (deg) 90.0 mu(CuKa) 0.860
V (Ang^3) 14186(4)
Z 8
Refinement Diffrn measurement
number_reflns12118 device typeRigaku AFC5R/RU-200
parameters 845 decay 7.8 %
restraints 0 index limit-16-h-16,0-k-67,0-L-20
R_factor_all 0.0834theta (deg.) 1.45 - 65.14
R_factor_gt 0.0775total reflections13439 include Friedel pairs
wR_factor_ref0.2225reflections(obs) 11561 .gt. 2sigma(I)
wR_factor_gt 0.2119Structure
shift/su_max 0.024solution LODEM (Shiono 1998)
shift/su_mean 0.004 refinement SHELXL-97

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Date: Jly.1998