| C-Ile
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. |
 This structer was produced by RasMol, and stucked by GifBuilder (Yves Piguet, 1997) |
 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
| formula | 4(C13 H19 N4 O4)*9.5(H2 O) | ||
| weight | 1352.41 | ||
| symmetry | orthorhombic | ||
| space group | C2221 | ||
| Cell | Crystal | ||
| a (Ang) | 14.190(3) | description | plate |
| 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_reflns | 12118 | device type | Rigaku AFC5R/RU-200 |
| parameters | 845 | decay | 7.8 % |
| restraints | 0 | index limit | -16-h-16,0-k-67,0-L-20 |
| R_factor_all | 0.0834 | theta (deg.) | 1.45 - 65.14 |
| R_factor_gt | 0.0775 | total reflections | 13439 include Friedel pairs |
| wR_factor_ref | 0.2225 | reflections(obs) | 11561 .gt. 2sigma(I) |
| wR_factor_gt | 0.2119 | Structure | |
| shift/su_max | 0.024 | solution | LODEM (Shiono 1998) |
| shift/su_mean | 0.004 | refinement | SHELXL-97 |
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Date: Jly.1998