alpha-PNA(T) fragment
alpha-PNA(T) fragment


Date: Dec.2000

ORTEP-III (Burnett, 1996) drawing

Paper: Crystal Structure of 2-[N-(tert-Butoxycarbonyl)amino]-4-(thymin-1-yl) butyric Acid Methyl Ester
Asano Akiko, Yoshio Katsuya, Masahiro Sasaki, Taizo Taniguchi, Hiroshi Hasegawa, and Mitsunobu Doi
Anal. Sci. 17, 361-362 (2001).

X-Ray Data Summary
formulaC15 H23 N3 O6
weight 341.36
space groupP1(-)
Cell Crystal
a 5.9350(5) Ang. description needle
b 8.8423(11) Ang. colour Colorless
c 16.248(2) Ang. size (mm) 0.2x0.026x0.019*
alpha 92.945(7) deg. Dx (g/ml) 1.356
beta 94.080(8) deg. F(000) 364
gamma 99.811(8) deg. mu 0.105
volume 836.34(16) Ang^3
Z 2
Diffrn measurementRefinementspace
device type Rigaku RAXIS-IV Flack -
X-ray source SPring-8** parameters 217
index limit -7-h-7, -11-k-10, 0-L-19 restraints 0
theta max (deg.) 31.5 R_factor_gt 0.0560
total reflections2986 wR_factor_gt 0.1526
reflections(obs) 2878 .gt. 2sigma(I) dela rho_max 0.581 e A^3
Structurespace space space space space space delta rho_min -0.529 e A^3
solution SHELXS-97 shift/su_maxlt.0.001
refinementSHELXL-97 Goodness of fit 1.121

* Since crystals were very thin (small), reflection data could not be measured in house.
** The machine times of SPring-8/BL24XU was provided from Hyogo Prefecture and Japan Synchrotron Radiation Research Institute (Approval No. C99A24XU-005N) .
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