C-Asn
Cytosine-(2-carboxyethyl)-1-yl-L-asparagine, monohydrate Date: Dec.1999 |
This structer was produced by Tep2Rotater, and stucked by GifBuilder 0.5 (Yves Piguet, 1997) |
ORTEP-III (Burnett, 1996) drawing | Photo of crystal used for data collection. |
formula | C11H15N5O5, H2O | ||
weight | 315.30 | ||
symmetry | orthorhombic | ||
space group | P212121 | ||
Cell | Crystal | ||
a | 17.9558(16) Ang. | description | needle |
b | 22.8603(19) Ang. | colour | Colorless |
c | 4.9591(2) Ang. | size (mm) | 0.25x0.05x0.05 |
alpha | 90.0 deg. | Dx (g/ml) | 1.029 |
beta | 90.0 deg. | F(000) | 664 |
gamma | 90.0 deg. | mu(CuKa) | 0.085 |
volume | 2035.6(3) Ang^3 | wave length | 0.834 A |
Z | 4 | temperature | 253(2) |
Diffrn measurement | Refinementspace | ||
device type | Rigaku RAXIS-4 | Flack | -0.2(19) |
radiation source | SPring-8/BL24XU-A* | parameters | 210 |
index limit | 0~h~22, 0~k~28, -5~L~5 | restraints | 0 |
theta (deg.) | 3.41-31.41 | R_factor_gt | 0.0797 |
total reflections | 3194 | wR_factor_gt | 0.2053 |
reflections(obs) | 3086 .gt. 2sigma(I) | dela rho_max | 0.573 e A^3 |
Structure | delta rho_min | -0.233 e A^3 | |
solution | SHELXL-97 | shift/su_max | lt.0.001 |
refinement | SHELXL-97 | Goodness of fit | 1.009 |