U-Gly Uracil-1-yl-(2-carboxyethyl)-glycine Date: Dec.1999

This structer was produced by Tep2Rotater, and stucked by GifBuilder 0.5 (Yves Piguet, 1997)

ORTEP-III (Burnett, 1996) drawing

Packing diagram.

The moieties of nucleic acids and amino acids/peptides have been integrated to survey the probes for molecular recognition1. Peptidic nucleic acids (PNA) are one of heteropeptides showing outstanding thermostable properties. In our serious studies2,3, the nucleic bases were hybridized with amino acids to investigate the physicochemical properties in the interactions with nucleic acids. In the structures of hybrid peptides, the chirality of amino acid seems to affect such interactions and we are interesting in the structure of dipeptide cooperated in non-chiral glycine. We report the crystal structure of uracil-1-yl-(2-carboxyethyl)-glycine (U-Gly) here.

Paper: Crystal Structure of Hybrid Dipeptide, Uracil-1-yl- (2-carboxyethyl)-glycine
Mitsunobu DOI, Mariko TARUI and Toshimasa ISHIDA
Analytical Sciences, , in submission (2000)

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X-Ray Data Summary

formula	C9H11N3O5
weight	241.21
symmetry	monoclinic
space group	C2/c
Cell		Crystal
a	25.551(6) Ang.	description	needle
b	5.0472(13) Ang.	colour	Colorless
c	18.180(4) Ang.	size (mm)	0.7x0.08x0.06
alpha	90.0 deg.	Dx (g/ml)	1.567
beta	119.277(12) deg.	F(000)	1008
gamma	90.0 deg.	mu(CuKa)	1.117
volume	2045.1(8) Ang^3
Z	8
Diffrn measurement		Refinementspace
device type	Rigaku AFC5R/RU-200	Flack
decay	0.1 %	parameters	155
index limit	-8~h~31, -6~k~0, -22~L~21	restraints	0
theta (deg.)	3.97-72.66	R_factor_gt	0.0409
total reflections	1918	wR_factor_gt	0.1057
reflections(obs)	1721 .gt. 2sigma(I)	dela rho_max	0.264 e A^3
Structure		delta rho_min	-0.247 e A^3
solution	SHELXL-97	shift/su_max	lt.0.001
refinement	SHELXL-97	Goodness of fit	1.020

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